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5SQ1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001601221314 - (S) isomer Descriptor: 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer Descriptor: Non-structural protein 3, [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQ2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer Descriptor: 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X Descriptor: Non-structural protein 3, [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQ3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer Descriptor: Non-structural protein 3, [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SRY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 Descriptor: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
4GK6	X-ray crystal structure of a hypothetical deoxyuridine 5-triphosphate nucleotidohydrolase from Mycobacterium abscessus Descriptor: CHLORIDE ION, Deoxyuridine 5'-triphosphate nucleotidohydrolase Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2012-08-10 Release date: 2012-12-19 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Increasing the structural coverage of tuberculosis drug targets. Tuberculosis (Edinb), 95, 2015
2RHW	Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with 3,10-Di-Fluoro HOPDA Descriptor: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase, 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid, MALONATE ION, ... Authors: Bhowmik, S, Bolin, J.T. Deposit date: 2007-10-09 Release date: 2007-11-13 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.57 Å) Cite: The Molecular Basis for Inhibition of BphD, a C-C Bond Hydrolase Involved in Polychlorinated Biphenyls Degradation: LARGE 3-SUBSTITUENTS PREVENT TAUTOMERIZATION. J.Biol.Chem., 282, 2007
5SPY	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300019621104 Descriptor: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer Descriptor: (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, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQ4	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer Descriptor: 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQ8	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445261766 Descriptor: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
4FU3	CID of human RPRD1B Descriptor: CHLORIDE ION, Regulation of nuclear pre-mRNA domain-containing protein 1B, UNKNOWN ATOM OR ION Authors: Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC) Deposit date: 2012-06-28 Release date: 2012-08-29 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.9 Å) Cite: CID of human RPRD1B TO BE PUBLISHED
5SRX	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer Descriptor: 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SQB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
4GKN	A2-MHC Complex carrying FATGIGIITV Descriptor: Beta-2-microglobulin, FAT Cognate peptide, MHC class I antigen, ... Authors: Sewell, A.K, Rizkallah, P.J, Cole, D.K, Wooldridge, L, Price, D.A. Deposit date: 2012-08-13 Release date: 2012-09-12 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.753 Å) Cite: T-cell Receptor-optimized Peptide Skewing of the T-cell Repertoire Can Enhance Antigen Targeting. J.Biol.Chem., 287, 2012
5SPJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964 Descriptor: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
3EZJ	Crystal structure of the N-terminal domain of the secretin GspD from ETEC determined with the assistance of a nanobody Descriptor: CHLORIDE ION, General secretion pathway protein GspD, NANOBODY NBGSPD_7, ... Authors: Korotkov, K.V, Pardon, E, Steyaert, J, Hol, W.G. Deposit date: 2008-10-22 Release date: 2009-02-17 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Crystal structure of the N-terminal domain of the secretin GspD from ETEC determined with the assistance of a nanobody. Structure, 17, 2009
5SPN	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284 Descriptor: 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPM	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346 Descriptor: 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPO	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00020289192 - (S) isomer Descriptor: 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPP	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002155324 Descriptor: 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPR	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002852032 - (S) isomer Descriptor: Non-structural protein 3, [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPU	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer Descriptor: (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPT	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207 Descriptor: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate, DIMETHYL SULFOXIDE, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-13 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

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