4EDI
| Disulfide bonded EutL from Clostridium perfringens | Descriptor: | Ethanolamine utilization protein, SODIUM ION | Authors: | Thompson, M.C, Cascio, D, Crowley, C.S, Kopstein, J.S, Yeates, T.O. | Deposit date: | 2012-03-27 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.998 Å) | Cite: | An allosteric model for control of pore opening by substrate binding in the EutL microcompartment shell protein. Protein Sci., 24, 2015
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6ARD
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6ARC
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6OB5
| Computationally-designed, modular sense/response system (S3-2D) | Descriptor: | Ankyrin Repeat Domain (AR), S3-2D variant, FARNESYL DIPHOSPHATE, ... | Authors: | Thompson, M.C, Glasgow, A.A, Huang, Y.M, Fraser, J.S, Kortemme, T. | Deposit date: | 2019-03-19 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.208 Å) | Cite: | Computational design of a modular protein sense-response system. Science, 366, 2019
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4TME
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4TLH
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4TM6
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4U6I
| Crystal Structure of the EutL Microcompartment Shell Protein from Clostridium Perfringens Bound to Vitamin B12 | Descriptor: | COBALAMIN, Ethanolamine utilization protein EutL, SODIUM ION | Authors: | Thompson, M.C, Crowley, C.S, Kopstein, J.S, Yeates, T.O. | Deposit date: | 2014-07-29 | Release date: | 2014-10-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of a bacterial microcompartment shell protein bound to a cobalamin cofactor. Acta Crystallogr.,Sect.F, 70, 2014
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6W90
| De novo designed NTF2 fold protein NT-9 | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, NTF2 fold protein loop-helix-loop design NT-9 | Authors: | Thompson, M.C, Pan, X, Liu, L, Fraser, J.S, Kortemme, T. | Deposit date: | 2020-03-21 | Release date: | 2020-08-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Expanding the space of protein geometries by computational design of de novo fold families. Science, 369, 2020
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4OLO
| Ligand-free structure of the GrpU microcompartment shell protein from Clostridiales bacterium 1_7_47FAA | Descriptor: | BMC domain protein | Authors: | Thompson, M.C, Ahmed, H, McCarty, K.N, Sawaya, M.R, Yeates, T.O. | Deposit date: | 2014-01-24 | Release date: | 2014-07-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Identification of a unique fe-s cluster binding site in a glycyl-radical type microcompartment shell protein. J.Mol.Biol., 426, 2014
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4FDZ
| EutL from Clostridium perfringens, Crystallized Under Reducing Conditions | Descriptor: | Ethanolamine utilization protein, SODIUM ION | Authors: | Thompson, M.C, Cascio, D, Crowley, C.S, Kopstein, J.S, Yeates, T.O. | Deposit date: | 2012-05-29 | Release date: | 2013-05-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | An allosteric model for control of pore opening by substrate binding in the EutL microcompartment shell protein. Protein Sci., 24, 2015
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4LIW
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5V5D
| Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 250) | Descriptor: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid, ORF 17 | Authors: | Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S. | Deposit date: | 2017-03-14 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases. J. Am. Chem. Soc., 139, 2017
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5V5E
| Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 733) | Descriptor: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid, ORF 17 | Authors: | Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S. | Deposit date: | 2017-03-14 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases. J. Am. Chem. Soc., 139, 2017
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5RG8
| Crystal Structure of Kemp Eliminase HG3.17 in unbound state, 277K | Descriptor: | ACETATE ION, Kemp Eliminase HG3 | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | Deposit date: | 2020-03-19 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico. Nat Commun, 11, 2020
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5RSO
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226 | Descriptor: | Non-structural protein 3, PARA ACETAMIDO BENZOIC ACID | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RT7
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000015442276 | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RTO
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388302 | Descriptor: | 4-PIPERIDINO-PIPERIDINE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RU6
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001442764 | Descriptor: | Non-structural protein 3, naphthalene-2-carboximidamide | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RUO
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001683100 | Descriptor: | 4-chloro-1H-indole-2-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RV2
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783 | Descriptor: | N-benzylpyrazine-2-carboxamide, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RS9
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000007636250 | Descriptor: | 6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RVK
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002977810 | Descriptor: | 7-bromo-5-methyl-1H-indole-2,3-dione, Non-structural protein 3 | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-10-02 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RSP
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002560357 | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RVV
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000020269197 | Descriptor: | 6-methyl-1H-indole-3-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-10-02 | Release date: | 2020-12-16 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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