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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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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4NVB
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![BU of 4nvb by Molmil](/molmil-images/mine/4nvb) | |
4NVM
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![BU of 4nvm by Molmil](/molmil-images/mine/4nvm) | |
4NVN
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![BU of 4nvn by Molmil](/molmil-images/mine/4nvn) | Predicting protein conformational response in prospective ligand discovery | Descriptor: | 2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one, Cytochrome c peroxidase, 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 (1.47 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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4P3R
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![BU of 4p3r by Molmil](/molmil-images/mine/4p3r) | Cryogenic WT DHFR, time-averaged ensemble | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Keedy, D.A, van den Bedem, H, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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4P3Q
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![BU of 4p3q by Molmil](/molmil-images/mine/4p3q) | Room-temperature WT DHFR, time-averaged ensemble | Descriptor: | CALCIUM ION, Dihydrofolate reductase, FOLIC ACID, ... | Authors: | Keedy, D.A, van den Bedem, H, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.351 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
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5SQ0
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![BU of 5sq0 by Molmil](/molmil-images/mine/5sq0) | |
5SPZ
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![BU of 5spz by Molmil](/molmil-images/mine/5spz) | |
5SPX
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![BU of 5spx by Molmil](/molmil-images/mine/5spx) | |
5SQ1
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![BU of 5sq1 by Molmil](/molmil-images/mine/5sq1) | |
5SQ2
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![BU of 5sq2 by Molmil](/molmil-images/mine/5sq2) | |
5SQ3
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![BU of 5sq3 by Molmil](/molmil-images/mine/5sq3) | |
5SPY
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![BU of 5spy by Molmil](/molmil-images/mine/5spy) | |
5SQ4
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![BU of 5sq4 by Molmil](/molmil-images/mine/5sq4) | |
5SQ8
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5SQB
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![BU of 5sqb by Molmil](/molmil-images/mine/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
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5SQC
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![BU of 5sqc by Molmil](/molmil-images/mine/5sqc) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers | Descriptor: | (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-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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5SQ6
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5SPM
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![BU of 5spm by Molmil](/molmil-images/mine/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
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5SPO
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5SPP
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![BU of 5spp by Molmil](/molmil-images/mine/5spp) | |
5SPR
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![BU of 5spr by Molmil](/molmil-images/mine/5spr) | |
5SPU
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![BU of 5spu by Molmil](/molmil-images/mine/5spu) | |