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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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.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: | 2024-05-01 | | 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-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Hudson, B.M, van Zundert, G, 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: | 2024-05-01 | | 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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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.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: | 2024-05-01 | | 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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8SPL
 | | Proteinase K Multiconformer Model at 343K | | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-05-03 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SQV
 | | Proteinase K Multiconformer Model at 333K | | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-05-04 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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6B90
 | | Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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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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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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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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7FR6
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7FR5
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7FR2
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7FRA
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7FR0
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7FR7
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7FR8
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7FR4
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7FR1
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7FR3
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7FRB
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7FRC
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7FRD
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7FR9
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8CW0
 | | 20us Temperature-Jump (Light) XFEL structure of Lysozyme | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | | Deposit date: | 2022-05-18 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography.
Nat.Chem., 15, 2023
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