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Structure paper

TitleLigand screen against SARS-CoV-2 NSP3 macrodomain
Journal, issue, pagesTo be published
Publish dateOct 9, 2025 (structure data deposition date)
AuthorsCorrey, G.J. / Fraser, J.S.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution0.8 - 1.15 Å
Structure data

PDB-13ri:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004094
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-13rj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004097
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-13rk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004052
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-13rl:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004054
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-13rm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004100
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-13rn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004214
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-13ro:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004268
Method: X-RAY DIFFRACTION / Resolution: 0.95 Å

PDB-13rp:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004272
Method: X-RAY DIFFRACTION / Resolution: 0.95 Å

PDB-13rq:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004683
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-13rr:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004678
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-13rs:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005707
Method: X-RAY DIFFRACTION / Resolution: 0.94 Å

PDB-13rt:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006249
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-13ru:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006318
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-13rv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006319
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-13rw:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006354
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-13rx:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006344
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-13ry:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006372
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7fr0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fr1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fr2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7fr3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890147894
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fr9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7fra:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7frb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7frc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7frd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hc4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3367
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hc5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3765
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

PDB-7hc6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3764
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7hc7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4051
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hc8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3763
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hc9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3762
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-7hca:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4636
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7hpi:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_6
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hpj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_28
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hpk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_79
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hpl:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_8
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hpm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_42
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

PDB-7hpn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_87
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hpo:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_15
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hpp:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_54
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hpq:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_25
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hpr:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_50
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7hps:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_83
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hpt:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_72
Method: X-RAY DIFFRACTION / Resolution: 0.97 Å

PDB-7hpu:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1718_59
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hpv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1879_22
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hpw:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_56
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hpx:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_92
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hpy:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_91
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hpz:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_34
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hq0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_49
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hq1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_67
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hq2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_92
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hq3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1709_75
Method: X-RAY DIFFRACTION / Resolution: 0.97 Å

PDB-7hq4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_78
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hq5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_85
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hq6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_11
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hq7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_26
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hq8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_95
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hq9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_45
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hqa:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1716_34
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hqb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_4
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

PDB-7hqc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_6
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

PDB-7hqd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_48
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hqe:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_79
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hqf:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_16
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hqg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_97
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hqh:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_71
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hqi:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_88
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hqj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_48
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7hqk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_58
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7hql:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_78
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hqm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_76
Method: X-RAY DIFFRACTION / Resolution: 0.97 Å

PDB-7hqn:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_32
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7hqo:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_89
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7hqp:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_9
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7iiw:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5398393122
Method: X-RAY DIFFRACTION / Resolution: 0.97 Å

PDB-7iix:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7691912366
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7iiy:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075283
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7iiz:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075280
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7ij0:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075284
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

PDB-7ij1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075302
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7ij2:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396638
Method: X-RAY DIFFRACTION / Resolution: 0.97 Å

PDB-7ij3:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396582
Method: X-RAY DIFFRACTION / Resolution: 0.97 Å

PDB-7ij4:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692046343
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7ij5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056627
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-7ij6:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7140729870
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7ij7:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7691912473
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7ij8:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826043
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ij9:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826033
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ija:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8929429249
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ijb:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8768700676
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ijc:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8929428675
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ijd:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056404
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ije:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523169
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ijf:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727401304
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7ijg:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990527720
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7ijh:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523176
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-7iji:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523172
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

PDB-7ijj:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919037
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

PDB-7ijk:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919048
Method: X-RAY DIFFRACTION / Resolution: 0.98 Å

PDB-7ijl:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523194
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7ijm:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7534253453
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-8ers:
PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-9cy0:
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4206
Method: X-RAY DIFFRACTION / Resolution: 0.8 Å

Chemicals

PDB-1cxr:
AUTOMATED 2D NOESY ASSIGNMENT AND STRUCTURE CALCULATION OF CRAMBIN(S22/I25) WITH SELF-CORRECTING DISTANCE GEOMETRY BASED NOAH/DIAMOD PROGRAMS

ChemComp-HOH:
WATER


PDB Unreleased entry

PDB-1cxs: Unknown entry


PDB Unreleased entry

PDB-1cxt: Unknown entry

PDB-1cxu:
1.42A RESOLUTION ASV INTEGRASE CORE DOMAIN FROM CITRATE

ChemComp-CL:
Unknown entry

PDB-1cxv:
STRUCTURE OF RECOMBINANT MOUSE COLLAGENASE-3 (MMP-13)

PDB-1cxw:
THE SECOND TYPE II MODULE FROM HUMAN MATRIX METALLOPROTEINASE 2

PDB-1cxx:
MUTANT R122A OF QUAIL CYSTEINE AND GLYCINE-RICH PROTEIN, NMR, MINIMIZED STRUCTURE

PDB-1cxy:
STRUCTURE AND CHARACTERIZATION OF ECTOTHIORHODOSPIRA VACUOLATA CYTOCHROME B558, A PROKARYOTIC HOMOLOGUE OF CYTOCHROME B5

PDB-1cxz:
CRYSTAL STRUCTURE OF HUMAN RHOA COMPLEXED WITH THE EFFECTOR DOMAIN OF THE PROTEIN KINASE PKN/PRK1


PDB Unreleased entry

PDB-1cx0: Unknown entry

PDB-1cx1:
SECOND N-TERMINAL CELLULOSE-BINDING DOMAIN FROM CELLULOMONAS FIMI BETA-1,4-GLUCANASE C, NMR, 22 STRUCTURES

PDB-1cx2:
CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558

PDB-1cx3:
SOLUTION STRUCTURE OF A COMPLEX BETWEEN D(ATGCAT)2 AND THE ANTITUMOR BISNAPHTHALIMIDE LU-79553

PDB-1cx4:
CRYSTAL STRUCTURE OF A DELETION MUTANT OF THE TYPE II BETA REGULATORY SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE

PDB-1cx5:
ANTISENSE DNA/RNA HYBRID CONTAINING MODIFIED BACKBONE

PDB-1cx6:
T4 LYSOZYME SUBSTITUTED WITH SELENOMETHIONINE

PDB-1cx7:
T4 LYSOZYME METHIONINE CORE MUTANT

ChemComp-WW0:
2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide

ChemComp-WWC:
1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide

ChemComp-WWH:
3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide

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

ChemComp-WWN:
2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide

ChemComp-WWT:
2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide

ChemComp-WX6:
(azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone

ChemComp-WXB:
6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

ChemComp-WXF:
(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone

ChemComp-WXK:
N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide

ChemComp-WXO:
6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

ChemComp-WXT:
1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide

ChemComp-WXX:
3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide

ChemComp-WY6:
3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide

PDB-1a03:
THE THREE-DIMENSIONAL STRUCTURE OF CA2+-BOUND CALCYCLIN: IMPLICATIONS FOR CA2+-SIGNAL TRANSDUCTION BY S100 PROTEINS, NMR, 20 STRUCTURES

PDB-1a02:
STRUCTURE OF THE DNA BINDING DOMAINS OF NFAT, FOS AND JUN BOUND TO DNA

PDB-1a01:
HEMOGLOBIN (VAL BETA1 MET, TRP BETA37 ALA) MUTANT

PDB-1a00:
HEMOGLOBIN (VAL BETA1 MET, TRP BETA37 TYR) MUTANT

PDB-1a0z:
HEMOGLOBIN (VAL BETA1 MET) MUTANT

PDB-1a0r:
HETEROTRIMERIC COMPLEX OF PHOSDUCIN/TRANSDUCIN BETA-GAMMA

PDB-1a0q:
29G11 COMPLEXED WITH PHENYL [1-(1-N-SUCCINYLAMINO)PENTYL] PHOSPHONATE

PDB-1bj2:
RNA LOOP-LOOP COMPLEX: THE COLE1 INVERTED LOOP SEQUENCE, NMR, 8 STRUCTURES

PDB-1bj3:
CRYSTAL STRUCTURE OF COAGULATION FACTOR IX-BINDING PROTEIN (IX-BP) FROM VENOM OF HABU SNAKE WITH A HETERODIMER OF C-TYPE LECTIN DOMAINS

PDB-1bj4:
RECOMBINANT SERINE HYDROXYMETHYLTRANSFERASE (HUMAN)

PDB-1bji:
THE X-RAY STRUCTURE OF A COMPLEX OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE COMPLEXED WITH THE GLAXO 6-CARBOXAMIDE SIALIC ACID ANALOGUE GR217029

PDB-1bj5:
HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTIC ACID

PDB-1bj6:
1H NMR OF (12-53) NCP7/D(ACGCC) COMPLEX, 10 STRUCTURES

PDB-1bj7:
BOVINE LIPOCALIN ALLERGEN BOS D 2

PDB-1bke:
HUMAN SERUM ALBUMIN IN A COMPLEX WITH MYRISTIC ACID AND TRI-IODOBENZOIC ACID

PDB-1bkd:
COMPLEX OF HUMAN H-RAS WITH HUMAN SOS-1

PDB-1bkc:
CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE)

PDB-1bkb:
INITIATION FACTOR 5A FROM ARCHEBACTERIUM PYROBACULUM AEROPHILUM

PDB-1bka:
OXALATE-SUBSTITUTED DIFERRIC LACTOFERRIN

PDB-1bjo:
THE STRUCTURE OF PHOSPHOSERINE AMINOTRANSFERASE FROM E. COLI IN COMPLEX WITH ALPHA-METHYL-L-GLUTAMATE

PDB-1bjn:
STRUCTURE OF PHOSPHOSERINE AMINOTRANSFERASE FROM ESCHERICHIA COLI


PDB Unreleased entry

PDB-1bkq: Unknown entry

PDB-1cm4:
Motions of calmodulin-four-conformer refinement

PDB-1bkp:
THERMOSTABLE THYMIDYLATE SYNTHASE A FROM BACILLUS SUBTILIS

PDB-1bko:
THERMOSTABLE THYMIDYLATE SYNTHASE A FROM BACILLUS SUBTILIS

PDB-1bkn:
CRYSTAL STRUCTURE OF AN N-TERMINAL 40KD FRAGMENT OF E. COLI DNA MISMATCH REPAIR PROTEIN MUTL

PDB-1bjm:
LOC NAKS, A LAMBDA 1 TYPE LIGHT-CHAIN DIMER (BENCE-JONES PROTEIN) CRYSTALLIZED IN NAKSO4

PDB-1bkm:
COCRYSTAL STRUCTURE OF D-AMINO ACID SUBSTITUTED PHOSPHOPEPTIDE COMPLEX

PDB-1bkl:
SELF-ASSOCIATED APO SRC SH2 DOMAIN

PDB-1bkk:
Unknown entry

PDB-1bki:
Unknown entry

PDB-1bkh:
MUCONATE LACTONIZING ENZYME FROM PSEUDOMONAS PUTIDA

PDB-1bjj:
AGKISTRODOTOXIN, A PHOSPHOLIPASE A2-TYPE PRESYNAPTIC NEUROTOXIN FROM AGKISTRODON HALYS PALLAS

PDB-1bkf:
FK506 BINDING PROTEIN FKBP MUTANT R42K/H87V COMPLEX WITH IMMUNOSUPPRESSANT FK506

PDB-1bkg:
ASPARTATE AMINOTRANSFERASE FROM THERMUS THERMOPHILUS WITH MALEATE

PDB-1bj8:
THIRD N-TERMINAL DOMAIN OF GP130, NMR, MINIMIZED AVERAGE STRUCTURE

PDB-1bj9:
EFFECT OF UNNATURAL HEME SUBSTITUTION ON KINETICS OF ELECTRON TRANSFER IN CYTOCHROME C PEROXIDASE


PDB Unreleased entry

PDB-1bjl: Unknown entry

PDB-1bjq:
THE DOLICHOS BIFLORUS SEED LECTIN IN COMPLEX WITH ADENINE

PDB-1bjk:
FERREDOXIN:NADP+ REDUCTASE MUTANT WITH ARG 264 REPLACED BY GLU (R264E)

PDB-1bjr:
COMPLEX FORMED BETWEEN PROTEOLYTICALLY GENERATED LACTOFERRIN FRAGMENT AND PROTEINASE K


PDB Unreleased entry

PDB-1bjs: CRYSTAL STRUCTURE OF CYCLOHEXADIENYL DEHYDRATASE

PDB-1bj1:
VASCULAR ENDOTHELIAL GROWTH FACTOR IN COMPLEX WITH A NEUTRALIZING ANTIBODY


PDB Unreleased entry

PDB-1bj0: Unknown entry

PDB-1bjz:
TETRACYCLINE CHELATED MG2+-ION INITIATES HELIX UNWINDING FOR TET REPRESSOR INDUCTION


PDB Unreleased entry

PDB-1bjy: Unknown entry

PDB-1bjx:
HUMAN PROTEIN DISULFIDE ISOMERASE, NMR, 24 STRUCTURES

PDB-1bjw:
ASPARTATE AMINOTRANSFERASE FROM THERMUS THERMOPHILUS

PDB-1bjv:
BETA-TRYPSIN COMPLEXED WITH APPU

PDB-1bju:
BETA-TRYPSIN COMPLEXED WITH ACPU

PDB-1bjt:
TOPOISOMERASE II RESIDUES 409-1201

PDB-1bjp:
CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY 2-OXO-3-PENTYNOATE AT 2.4 ANGSTROMS RESOLUTION

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

PDB-1cjb:
MALARIAL PURINE PHOSPHORIBOSYLTRANSFERASE

PDB-1cjc:
STRUCTURE OF ADRENODOXIN REDUCTASE OF MITOCHONDRIAL P450 SYSTEMS

PDB-1cjd:
THE BACTERIOPHAGE PRD1 COAT PROTEIN, P3, IS STRUCTURALLY SIMILAR TO HUMAN ADENOVIRUS HEXON

PDB-1cje:
ADRENODOXIN FROM BOVINE

PDB-1cjf:
PROFILIN BINDS PROLINE-RICH LIGANDS IN TWO DISTINCT AMIDE BACKBONE ORIENTATIONS

PDB-1cjr:
X-RAY CRYSTALLOGRAPHIC STUDIES OF DENATURATION IN RIBONUCLEASE S

PDB-1cjs:
CRYSTAL STRUCTURE OF RIBOSOMAL PROTEIN L1 FROM METHANOCOCCUS JANNASCHII

PDB-1cjt:
COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH BETA-L-2',3'-DIDEOXYATP, MN, AND MG

PDB-1cjv:
COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH BETA-L-2',3'-DIDEOXYATP, MG, AND ZN

PDB-1cjw:
SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE ANALOG

PDB-1cjx:
CRYSTAL STRUCTURE OF PSEUDOMONAS FLUORESCENS HPPD

PDB-1cjy:
HUMAN CYTOSOLIC PHOSPHOLIPASE A2


PDB Unreleased entry

PDB-1cjz: COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH BETA-L-2'',3''-DIDEOXYATP, MN, AND MG

PDB-1cj0:
CRYSTAL STRUCTURE OF RABBIT CYTOSOLIC SERINE HYDROXYMETHYLTRANSFERASE AT 2.8 ANGSTROM RESOLUTION

PDB-1cj1:
GROWTH FACTOR RECEPTOR BINDING PROTEIN SH2 DOMAIN (HUMAN) COMPLEXED WITH A PHOSPHOTYROSYL DERIVATIVE

PDB-1cj3:
MUTANT TYR38GLU OF PARA-HYDROXYBENZOATE HYDROXYLASE

PDB-1akg:
ALPHA-CONOTOXIN PNIB FROM CONUS PENNACEUS

PDB-1cj4:
MUTANT Q34T OF PARA-HYDROXYBENZOATE HYDROXYLASE

PDB-1cj5:
BOVINE BETA-LACTOGLOBULIN A

PDB-1cj6:
T11A MUTANT HUMAN LYSOZYME

PDB-1cj7:
T11V MUTANT HUMAN LYSOZYME

PDB-1cj8:
T40A MUTANT HUMAN LYSOZYME

PDB-1cka:
STRUCTURAL BASIS FOR THE SPECIFIC INTERACTION OF LYSINE-CONTAINING PROLINE-RICH PEPTIDES WITH THE N-TERMINAL SH3 DOMAIN OF C-CRK

PDB-1ckb:
STRUCTURAL BASIS FOR THE SPECIFIC INTERACTION OF LYSINE-CONTAINING PROLINE-RICH PEPTIDES WITH THE N-TERMINAL SH3 DOMAIN OF C-CRK

PDB-1ckc:
T43A MUTANT HUMAN LYSOZYME

PDB-1ckd:
T43V MUTANT HUMAN LYSOZYME

PDB-1cke:
CMP KINASE FROM ESCHERICHIA COLI FREE ENZYME STRUCTURE

PDB-1ckf:
T52A MUTANT HUMAN LYSOZYME

PDB-1ckh:
T70V MUTANT HUMAN LYSOZYME

PDB-1cki:
RECOMBINANT CASEIN KINASE I DELTA TRUNCATION MUTANT CONTAINING RESIDUES 1-317

PDB-1ckj:
CASEIN KINASE I DELTA TRUNCATION MUTANT CONTAINING RESIDUES 1-317 COMPLEX WITH BOUND TUNGSTATE

PDB-1ckk:
CALMODULIN/RAT CA2+/CALMODULIN DEPENDENT PROTEIN KINASE FRAGMENT

PDB-1ckl:
N-TERMINAL TWO DOMAINS OF HUMAN CD46 (MEMBRANE COFACTOR PROTEIN, MCP)

ChemComp-WQO:
(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid

PDB-1a55:
PHOSPHATE-BINDING PROTEIN MUTANT A197C

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Macrodomain / ADP-ribose / SARS-CoV-2 / fragment-based drug discovery / HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex

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