4NVI
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![BU of 4nvi by Molmil](/molmil-images/mine/4nvi) | |
4NVA
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![BU of 4nva by Molmil](/molmil-images/mine/4nva) | |
4NVL
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![BU of 4nvl by Molmil](/molmil-images/mine/4nvl) | |
4NX6
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![BU of 4nx6 by Molmil](/molmil-images/mine/4nx6) | single room temperature model of DHFR | Descriptor: | BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FOLIC ACID, ... | Authors: | Fenwick, R.B, van den Bedem, H, Fraser, J.S, Wright, P.E. | Deposit date: | 2013-12-08 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Integrated description of protein dynamics from room-temperature X-ray crystallography and NMR. Proc.Natl.Acad.Sci.USA, 111, 2014
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4NVH
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![BU of 4nvh by Molmil](/molmil-images/mine/4nvh) | |
4NVK
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![BU of 4nvk by Molmil](/molmil-images/mine/4nvk) | Predicting protein conformational response in prospective ligand discovery. | Descriptor: | Cytochrome c peroxidase, N~2~,N~2~-diethylquinazoline-2,4-diamine, PHOSPHATE ION, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2013-12-05 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
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4NX7
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![BU of 4nx7 by Molmil](/molmil-images/mine/4nx7) | single cryogenic temperature model of DHFR | Descriptor: | BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FOLIC ACID, ... | Authors: | Fenwick, R.B, van den Bedem, H, Fraser, J.S, Wright, P.E. | Deposit date: | 2013-12-08 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Integrated description of protein dynamics from room-temperature X-ray crystallography and NMR. Proc.Natl.Acad.Sci.USA, 111, 2014
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4NX4
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![BU of 4nx4 by Molmil](/molmil-images/mine/4nx4) | Re-refinement of CAP-1 HIV-CA complex | Descriptor: | 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea, CHLORIDE ION, Gag-Pol polyprotein, ... | Authors: | Lang, P.T, Holton, J.M, Fraser, J.S, Alber, T. | Deposit date: | 2013-12-08 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Protein structural ensembles are revealed by redefining X-ray electron density noise. Proc.Natl.Acad.Sci.USA, 111, 2014
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4PTH
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![BU of 4pth by Molmil](/molmil-images/mine/4pth) | Ensemble model for Escherichia coli dihydrofolate reductase at 100K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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4OPQ
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![BU of 4opq by Molmil](/molmil-images/mine/4opq) | Room temperature crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying R164S/G238S mutations | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | Authors: | Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S. | Deposit date: | 2014-02-06 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder. J. Mol. Biol., 427, 2015
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4OPZ
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![BU of 4opz by Molmil](/molmil-images/mine/4opz) | Crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying G238S mutation in complex with boron-based inhibitor EC25 | Descriptor: | 1,2-ETHANEDIOL, 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid, ACETATE ION, ... | Authors: | Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S. | Deposit date: | 2014-02-07 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder. J. Mol. Biol., 427, 2015
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4OPR
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![BU of 4opr by Molmil](/molmil-images/mine/4opr) | Crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying G238S mutation | Descriptor: | CALCIUM ION, SULFATE ION, TEM-94 ES-beta-lactamase, ... | Authors: | Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S. | Deposit date: | 2014-02-06 | Release date: | 2015-05-20 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder. J. Mol. Biol., 427, 2015
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4OQ0
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![BU of 4oq0 by Molmil](/molmil-images/mine/4oq0) | Crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying R164S/G238S mutation in complex with boron-based inhibitor EC25 | Descriptor: | 1,2-ETHANEDIOL, 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid, CALCIUM ION, ... | Authors: | Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S. | Deposit date: | 2014-02-07 | Release date: | 2015-05-20 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder. J. Mol. Biol., 427, 2015
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4OQG
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![BU of 4oqg by Molmil](/molmil-images/mine/4oqg) | Crystal structure of TEM-1 beta-lactamase in complex with boron-based inhibitor EC25 | Descriptor: | 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid, Ampicillin resistance protein, ZINC ION | Authors: | Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S. | Deposit date: | 2014-02-09 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder. J. Mol. Biol., 427, 2015
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4PSS
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![BU of 4pss by Molmil](/molmil-images/mine/4pss) | Multiconformer model for Escherichia coli dihydrofolate reductase at 100K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-07 | Release date: | 2014-06-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.849 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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4NVE
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![BU of 4nve by Molmil](/molmil-images/mine/4nve) | |
4NVO
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![BU of 4nvo by Molmil](/molmil-images/mine/4nvo) | |
4NVJ
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![BU of 4nvj by Molmil](/molmil-images/mine/4nvj) | |
5SQT
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![BU of 5sqt by Molmil](/molmil-images/mine/5sqt) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (R,R) and (S,S) isomers | Descriptor: | (3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid, (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-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
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5SR2
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![BU of 5sr2 by Molmil](/molmil-images/mine/5sr2) | |
5SQ4
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![BU of 5sq4 by Molmil](/molmil-images/mine/5sq4) | |
5SQI
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![BU of 5sqi by Molmil](/molmil-images/mine/5sqi) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers | Descriptor: | (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-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
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5SR1
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![BU of 5sr1 by Molmil](/molmil-images/mine/5sr1) | |
5SR5
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![BU of 5sr5 by Molmil](/molmil-images/mine/5sr5) | |
5SPZ
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![BU of 5spz by Molmil](/molmil-images/mine/5spz) | |