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Structure paper

TitleIterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 120, Page e2212931120-e2212931120, Year 2023
Publish dateJun 9, 2022 (structure data deposition date)
AuthorsGahbauer, S. / Correy, G.J. / Schuller, M. / Ferla, M.P. / Doruk, Y.U. / Rachman, M. / Wu, T. / Diolaiti, M. / Wang, S. / Neitz, R.J. ...Gahbauer, S. / Correy, G.J. / Schuller, M. / Ferla, M.P. / Doruk, Y.U. / Rachman, M. / Wu, T. / Diolaiti, M. / Wang, S. / Neitz, R.J. / Fearon, D. / Radchenko, D.S. / Moroz, Y.S. / Irwin, J.J. / Renslo, A.R. / Taylor, J.C. / Gestwicki, J.E. / von Delft, F. / Ashworth, A. / Ahel, I. / Shoichet, B.K. / Fraser, J.S.
External linksProc. Natl. Acad. Sci. USA / PubMed:36598939
MethodsX-ray diffraction
Resolution0.97 - 1.15 Å
Structure data

PDB-5soi:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5soj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000642067873 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sok:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000302059710 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sol:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5som:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5son:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5soo:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000897286891 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sop:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364194305 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5soq:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000896845531 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sor:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000110510893
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sos:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000559260078
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sot:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sou:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000285507655 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sov:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sow:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000118179920
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sox:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000043461211
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5soy:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000222377450
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5soz:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000827900828
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sp0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000681764827
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sp1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-5sp2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 0.97 Å

PDB-5sp3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-5sp4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398572
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-5sp6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398580
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-5sp7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sp8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894415 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sp9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3508769536 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spa:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spe:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398531 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spf:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398569
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398585
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sph:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398515 - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spi:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spl:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spo:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00020289192 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spp:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002155324
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spq:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014134848 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spr:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002852032 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sps:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spt:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spu:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spw:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00004674769 - (R,S,R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spx:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spy:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300019621104
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5spz:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250001448407 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300007260658 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001601221314 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445235880
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445261766
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sq9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqa:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqe:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894392- (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqf:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250000548538 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqh:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqi:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021668601
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479782408 - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sql:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367849 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649780 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqo:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5030903496 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqp:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367859 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqq:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014649046
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqr:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300016493575 - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqs:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001240411747
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqt:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5squ:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250004627335
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894399 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqw:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqx:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqy:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sqz:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1039058598
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021669050 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265454473 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3011799020 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,S,R) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sr8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914650235 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-5sr9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3562259556 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sra:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5372052920 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562532 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5src:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433723 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sre:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srf:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srh:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sri:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428226
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srl:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2466029596 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sro:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562509 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srp:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srq:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3831836449 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srr:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srs:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srt:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sru:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562533 - (R,R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srw:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srx:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5sry:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5srz:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-5ss0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ss9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssa:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5sse:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssf:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssh:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssi:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssl:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5sso:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssp:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssq:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-5ssr:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

Chemicals

ChemComp-WVG:
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid

ChemComp-WYY:
3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid

ChemComp-HOH:
WATER

ChemComp-RWQ:
[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol

ChemComp-RVO:
5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine

ChemComp-WVM:
(8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-WVY:
[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate

ChemComp-WW1:
3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

ChemComp-WW4:
4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

ChemComp-RYI:
(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione

ChemComp-WWJ:
5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

ChemComp-WWP:
3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine

ChemComp-WWS:
3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine

ChemComp-WX4:
{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

ChemComp-S1O:
{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

ChemComp-WX7:
5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

ChemComp-RZ9:
5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

ChemComp-WXD:
5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

ChemComp-WXA:
5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

ChemComp-WXG:
1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one

ChemComp-WXJ:
4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile

ChemComp-WXS:
4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one

ChemComp-WXY:
(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

ChemComp-WY7:
3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine

ChemComp-WYA:
3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one

ChemComp-WYG:
[(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid

ChemComp-S3E:
[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid

ChemComp-WYJ:
[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol

ChemComp-RWL:
9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

ChemComp-RXX:
9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine

ChemComp-RVS:
(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

ChemComp-RXI:
(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

ChemComp-RWC:
(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

ChemComp-RY6:
(1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-RYC:
(1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-S09:
(1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-S0T:
(1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QLF:
(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QLU:
(1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QYJ:
(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QRU:
(1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-S1F:
(1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-RYQ:
9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

ChemComp-RZI:
9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

ChemComp-RZR:
(1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-S1X:
(1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-S2R:
(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-S3R:
5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine

ChemComp-S4F:
3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid

ChemComp-RW5:
[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

ChemComp-S4O:
4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one

ChemComp-S50:
1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide

ChemComp-S5F:
6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one

ChemComp-S5U:
4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid

ChemComp-S63:
(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

ChemComp-S6C:
[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid

ChemComp-S6N:
(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-S6U:
2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

ChemComp-S7F:
(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide

ChemComp-S7O:
2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid

ChemComp-S5O:
(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid

ChemComp-QIW:
(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

ChemComp-QJ0:
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one

ChemComp-QJC:
(3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid

ChemComp-QJG:
(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid

ChemComp-QJO:
1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline

ChemComp-QJU:
7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole

ChemComp-QK6:
[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

ChemComp-QKC:
7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole

ChemComp-QKL:
(1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QKX:
(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QL6:
3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid

ChemComp-QM6:
3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid

ChemComp-QMF:
3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid

ChemComp-QMO:
(1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QN0:
(1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QNF:
(1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QNV:
(1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QO3:
(1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QOF:
(1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QOR:
(1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QP9:
(1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QPL:
(1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QPX:
(1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QR0:
(1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QQ9:
(3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid

ChemComp-QQI:
(1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QQR:
(1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QR6:
(1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QRC:
(1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QRI:
(1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QS6:
(1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol

ChemComp-QSL:
3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione

ChemComp-QT0:
5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

ChemComp-QT6:
3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid

ChemComp-QTF:
(8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-QTO:
(8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-QU3:
4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide

ChemComp-QUC:
(2R,3S)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl)-2-methylpiperidine-3-carboxylic acid

ChemComp-QVC:
(4P)-4-[(4M)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine

ChemComp-QUR:
(3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid

ChemComp-QV1:
(3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid

ChemComp-QVL:
N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

ChemComp-QVX:
(1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QW3:
(1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QWC:
(1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QWX:
(1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QX5:
(1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QWO:
(1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QXC:
N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ChemComp-QXS:
(1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

ChemComp-QY0:
(1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

ChemComp-QXL:
(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione

ChemComp-QYC:
(1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-QYO:
(1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol

ChemComp-QYU:
(1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol

ChemComp-QZ6:
(2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione

ChemComp-QZF:
(8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-QZO:
(1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

ChemComp-QZX:
(1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

ChemComp-R0A:
[(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid

ChemComp-R0H:
methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate

ChemComp-R0L:
(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid

ChemComp-R0R:
(8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-R0W:
(8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-QIO:
(2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid

ChemComp-QIR:
(2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid

ChemComp-R8K:
(8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide

ChemComp-R8R:
(5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid

ChemComp-R8Z:
(3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione

ChemComp-R98:
7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine

ChemComp-TFA:
trifluoroacetic acid

ChemComp-R9F:
7-fluoro-9H-pyrimido[4,5-b]indol-4-amine

ChemComp-R9L:
3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione

ChemComp-R9U:
(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide

ChemComp-RA3:
[(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid

ChemComp-RBB:
[(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

ChemComp-RBO:
[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

ChemComp-RC3:
[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

ChemComp-RCR:
(8R)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-RD6:
(8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-RDN:
(8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-RDU:
[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol

ChemComp-RF0:
[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol

ChemComp-RFI:
3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one

ChemComp-RFU:
3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one

ChemComp-RG5:
7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole

ChemComp-RGF:
(8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-RI3:
(3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid

ChemComp-RI7:
methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate

ChemComp-RIK:
3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid

ChemComp-RIW:
1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one

ChemComp-RIZ:
(1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid

ChemComp-RJ9:
(1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid

ChemComp-RJL:
3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide

ChemComp-RJS:
(8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide

ChemComp-RK0:
N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide

ChemComp-RK9:
N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide

ChemComp-RKI:
(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid

ChemComp-RKU:
(3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid

ChemComp-RL5:
1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid

ChemComp-RL9:
4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid

ChemComp-RLN:
(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid

ChemComp-RLU:
(3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

ChemComp-RM6:
[(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]acetic acid

ChemComp-RMU:
4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide

ChemComp-RNC:
[3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone

ChemComp-RNL:
(1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid

ChemComp-ROO:
2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid

ChemComp-RP0:
4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide

ChemComp-RPU:
(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid

ChemComp-RQ8:
3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine

ChemComp-RQC:
(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid

ChemComp-RQI:
2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid

ChemComp-RQR:
(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

ChemComp-RR3:
1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide

ChemComp-RRF:
(1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-RS0:
(1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-RS9:
(1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-RSR:
(8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-RT5:
(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

ChemComp-RTI:
(1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-RTU:
(1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

ChemComp-RV3:
3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid

ChemComp-RVF:
3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Macrodomain / ADP-ribose / SARS-CoV-2

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