5RC4
 
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F04a | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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4WJX
 | | Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution | | Descriptor: | Chitotriosidase-1, L(+)-TARTARIC ACID | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-01 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM
Acta Crystallogr.,Sect.D, 71, 2015
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3VJQ
 | | Recombinant thaumatin at pH 8.0 with hydrogen atoms | | Descriptor: | GLYCEROL, Thaumatin I | | Authors: | Masuda, T, Mikami, B, Tani, F. | | Deposit date: | 2011-10-27 | | Release date: | 2012-05-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Atomic structure of the sweet-tasting protein thaumatin I at pH 8.0 reveals the large disulfide-rich region in domain II to be sensitive to a pH change
Biochem.Biophys.Res.Commun., 419, 2012
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8GB9
 | | Porous framework formed by assembly of a bipyridyl-conjugated helical peptide | | Descriptor: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide, LEAD (II) ION, LEU-AIB-ALA-SER-LEU-ALA-CYS-AIB-LEU, ... | | Authors: | Hess, S.S, Nguyen, A.I. | | Deposit date: | 2023-02-24 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks.
J.Am.Chem.Soc., 145, 2023
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5RSB
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001674697 | | Descriptor: | 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-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: | 2024-05-22 | | 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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5RSQ
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158490 | | Descriptor: | 5-methyl-3-phenyl-1,2-oxazole-4-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: | 2024-05-22 | | 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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5RT6
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156509 | | Descriptor: | 2-(3,4-dichlorophenyl)ethanoic acid, DIMETHYL SULFOXIDE, 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: | 2024-05-22 | | 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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5RTM
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002005 | | Descriptor: | Non-structural protein 3, PYRAZINE-2-CARBOXAMIDE | | 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: | 2024-05-22 | | 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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5RU0
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388514 | | Descriptor: | (2,6-DICHLOROPHENYL)ACETIC 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: | 2024-05-22 | | 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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5RUH
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000123600 | | Descriptor: | (2,6-dichlorophenoxy)acetic 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: | 2024-05-22 | | 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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5RUY
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013517187 | | Descriptor: | Non-structural protein 3, XANTHINE | | 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: | 2024-05-22 | | 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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5RVE
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000736709772 | | Descriptor: | Non-structural protein 3, {[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic 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: | 2024-05-22 | | 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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5RSE
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000336438345 | | Descriptor: | 4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, 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: | 2024-05-22 | | 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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5RSR
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158650 | | Descriptor: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, 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: | 2024-05-22 | | 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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5RT5
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000058111 | | Descriptor: | 7-hydroxy-2H-chromen-2-one, 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: | 2024-05-22 | | 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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6I3B
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5RTL
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388056 | | Descriptor: | 4-methylbenzenesulfonamide, 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: | 2024-05-22 | | 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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5RU2
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331715 | | Descriptor: | 2-phenoxyethanoic 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: | 2024-05-22 | | 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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5RUG
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000038389 | | Descriptor: | NAPHTHYLOXYACETIC 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: | 2024-05-22 | | 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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5RUT
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161958 | | Descriptor: | ATROLACTIC ACID (2-PHENYL-LACTIC 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: | 2024-05-22 | | 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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5RV8
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039575 | | Descriptor: | 6-methylpyridine-3-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: | 2024-05-22 | | 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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131D
 | | THE LOW-TEMPERATURE CRYSTAL STRUCTURE OF THE PURE-SPERMINE FORM OF Z-DNA REVEALS BINDING OF A SPERMINE MOLECULE IN THE MINOR GROOVE | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*CP*G)-3'), SODIUM ION, SPERMINE | | Authors: | Bancroft, D, Williams, L.D, Rich, A, Egli, M. | | Deposit date: | 1993-06-18 | | Release date: | 1993-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | The low-temperature crystal structure of the pure-spermine form of Z-DNA reveals binding of a spermine molecule in the minor groove.
Biochemistry, 33, 1994
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6DIX
 | | NFVFGT segment from Human Immunoglobulin Light-Chain Variable Domain, Residues 98-103, assembled as an amyloid fibril | | Descriptor: | NFVFGT Immunoglobulin Light-Chain Variable Domain | | Authors: | Brumshtein, B, Esswein, S.R, Sawaya, M.R, Eisenberg, D.S. | | Deposit date: | 2018-05-23 | | Release date: | 2018-10-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Identification of two principal amyloid-driving segments in variable domains of Ig light chains in systemic light-chain amyloidosis.
J. Biol. Chem., 293, 2018
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2GG2
 | | Novel bacterial methionine aminopeptidase inhibitors | | Descriptor: | 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE, COBALT (II) ION, Methionine aminopeptidase, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-03-23 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.
Proteins, 66, 2007
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3HYD
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