4YUO
 
 | | High-resolution multiconformer synchrotron model of CypA at 273 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUJ
 | | Multiconformer synchrotron model of CypA at 240 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUN
 | | Multiconformer synchrotron model of CypA at 310 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUM
 | | Multiconformer synchrotron model of CypA at 300 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUK
 | | Multiconformer synchrotron model of CypA at 260 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUI
 | | Multiconformer synchrotron model of CypA at 180 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUP
 | | Multiconformer fixed-target X-ray free electron (XFEL) model of CypA at 273 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUG
 | | Multiconformer synchrotron model of CypA at 100 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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4YUL
 | | Multiconformer synchrotron model of CypA at 280 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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7KC3
 | | X-ray structure of Lfa-1 I domain collected at 273 K | | Descriptor: | Integrin alpha-L, MAGNESIUM ION | | Authors: | Woldeyes, R.A, Hallenbeck, K.K, Pfaff, S.J, Lee, G, Cortez, S.V, Kelly, M.J, Akassoglou, K, Arkin, M.R, Fraser, J.S. | | Deposit date: | 2020-10-05 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
To Be Published
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7KC5
 | | X-ray structure of Lfa-1 I domain in complex with BMS-68852 collected at 273 K | | Descriptor: | 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid, Integrin alpha-L, MAGNESIUM ION | | Authors: | Woldeyes, R.A, Hallenbeck, K.K, Pfaff, S.J, Lee, G, Cortez, S.V, Kelly, M.J, Akassoglou, K, Arkin, M.R, Fraser, J.S. | | Deposit date: | 2020-10-05 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
To Be Published
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7KC6
 | | X-ray structure of Lfa-1 I domain in complex with Lovastatin collected at 273 K | | Descriptor: | Integrin alpha-L, LOVASTATIN, MAGNESIUM ION | | Authors: | Woldeyes, R.A, Hallenbeck, K.K, Pfaff, S.J, Lee, G, Cortez, S.V, Kelly, M.J, Akassoglou, K, Arkin, M.R, Fraser, J.S. | | Deposit date: | 2020-10-05 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
To Be Published
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5F6M
 | | Isotropic Trypsin Model for Comparison of Diffuse Scattering | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Van Benschoten, A.H, Wall, M.E, Fraser, J.S. | | Deposit date: | 2015-12-06 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Measuring and modeling diffuse scattering in protein X-ray crystallography.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMG
 | | A multiconformer ligand model of EK6 bound to ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMJ
 | | A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMI
 | | A multiconformer ligand model of 5T5 bound to BACE-1 | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMK
 | | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMH
 | | A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant | | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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3J9J
 | | Structure of the capsaicin receptor, TRPV1, determined by single particle electron cryo-microscopy | | Descriptor: | Transient receptor potential cation channel subfamily V member 1 | | Authors: | Wang, R.Y.-R, Barad, B.A, Fraser, J.S, DiMaio, F. | | Deposit date: | 2015-02-02 | | Release date: | 2015-09-02 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.275 Å) | | Cite: | EMRinger: side chain-directed model and map validation for 3D cryo-electron microscopy.
Nat.Methods, 12, 2015
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7TWW
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form) | | Descriptor: | CITRIC ACID, Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-02-07 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form)
To Be Published
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7TWH
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7TWN
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7TWJ
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7TWX
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 7 (P43 crystal form) | | Descriptor: | Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-02-07 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 7 (P43 crystal form)
To Be Published
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