6BAI
 
 | | Multiconformer model of apo K197C PTP1B at 100 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 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: | 2017-10-12 | | 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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6B95
 | | Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide, 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: | 2017-10-10 | | Release date: | 2018-06-20 | | Last modified: | 2022-03-23 | | 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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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.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 (1.5 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.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 (1.15 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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5TOG
 | | Room temperature structure of ubiquitin variant u7ub25.2540 | | Descriptor: | Polyubiquitin-B, SULFATE ION | | Authors: | Biel, J.T, Thompson, M.C, Cunningham, C.N, Corn, J.E, Fraser, J.S. | | Deposit date: | 2016-10-17 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Flexibility and Design: Conformational Heterogeneity along the Evolutionary Trajectory of a Redesigned Ubiquitin.
Structure, 25, 2017
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5TR0
 | | Lipoxygenase-1 (soybean) L754A mutant at 293K | | Descriptor: | FE (II) ION, Seed linoleate 13S-lipoxygenase-1 | | Authors: | Poss, E.M, Fraser, J.S. | | Deposit date: | 2016-10-24 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biophysical Characterization of a Disabled Double Mutant of Soybean Lipoxygenase: The "Undoing" of Precise Substrate Positioning Relative to Metal Cofactor and an Identified Dynamical Network.
J.Am.Chem.Soc., 141, 2019
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5TQN
 | | Lipoxygenase-1 (soybean) L546A mutant at 293K | | Descriptor: | FE (II) ION, Seed linoleate 13S-lipoxygenase-1 | | Authors: | Poss, E.M, Fraser, J.S, Gee, C. | | Deposit date: | 2016-10-24 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biophysical Characterization of a Disabled Double Mutant of Soybean Lipoxygenase: The "Undoing" of Precise Substrate Positioning Relative to Metal Cofactor and an Identified Dynamical Network.
J.Am.Chem.Soc., 141, 2019
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5TQP
 | | LIPOXYGENASE-1 (SOYBEAN) I553G MUTANT AT 300K | | Descriptor: | FE (III) ION, Seed linoleate 13S-lipoxygenase-1 | | Authors: | Poss, E.M, Fraser, J.S. | | Deposit date: | 2016-10-24 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hydrogen-Deuterium Exchange of Lipoxygenase Uncovers a Relationship between Distal, Solvent Exposed Protein Motions and the Thermal Activation Barrier for Catalytic Proton-Coupled Electron Tunneling.
ACS Cent Sci, 3, 2017
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5TQO
 | | Lipoxygenase-1 (soybean) L546A/L754A mutant at 300K | | Descriptor: | FE (III) ION, Seed linoleate 13S-lipoxygenase-1 | | Authors: | Poss, E.M, Fraser, J.S, Gee, C. | | Deposit date: | 2016-10-24 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biophysical Characterization of a Disabled Double Mutant of Soybean Lipoxygenase: The "Undoing" of Precise Substrate Positioning Relative to Metal Cofactor and an Identified Dynamical Network.
J.Am.Chem.Soc., 141, 2019
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5V5E
 | | Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 733) | | Descriptor: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid, ORF 17 | | Authors: | Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S. | | Deposit date: | 2017-03-14 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases.
J. Am. Chem. Soc., 139, 2017
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5TTC
 | | XFEL structure of influenza A M2 wild type TM domain at high pH in the lipidic cubic phase at room temperature | | Descriptor: | CALCIUM ION, CHLORIDE ION, Matrix protein 2 | | Authors: | Thomaston, J.L, Woldeyes, R.A, Fraser, J.S, DeGrado, W.F. | | Deposit date: | 2016-11-02 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5V5D
 | | Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 250) | | Descriptor: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid, ORF 17 | | Authors: | Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S. | | Deposit date: | 2017-03-14 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases.
J. Am. Chem. Soc., 139, 2017
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5UM1
 | | XFEL structure of influenza A M2 wild type TM domain at intermediate pH in the lipidic cubic phase at room temperature | | Descriptor: | CALCIUM ION, CHLORIDE ION, Matrix protein 2 | | Authors: | Thomaston, J.L, Woldeyes, R.A, Fraser, J.S, DeGrado, W.F. | | Deposit date: | 2017-01-25 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5TOF
 | | Room temperature structure of ubiquitin variant u7ub25 | | Descriptor: | Polyubiquitin-B, SULFATE ION | | Authors: | Biel, J.T, Thompson, M.C, Cunningham, C.N, Corn, J.E, Fraser, J.S. | | Deposit date: | 2016-10-17 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Flexibility and Design: Conformational Heterogeneity along the Evolutionary Trajectory of a Redesigned Ubiquitin.
Structure, 25, 2017
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5JOO
 | | XFEL structure of influenza A M2 wild type TM domain at low pH in the lipidic cubic phase at room temperature | | Descriptor: | CALCIUM ION, CHLORIDE ION, Matrix protein 2 | | Authors: | Thomaston, J.L, Woldeyes, R.A, Fraser, J.S, DeGrado, W.F. | | Deposit date: | 2016-05-02 | | Release date: | 2017-08-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.413 Å) | | Cite: | XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5KV7
 | | Human cyclophilin A at 278K, Data set 9 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-13 | | Release date: | 2016-08-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KW7
 | | T. danielli thaumatin at 278K, Data set 4 | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S. | | Deposit date: | 2016-07-15 | | Release date: | 2016-08-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KXK
 | | Hen Egg White Lysozyme at 100K, Data set 1 | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KXP
 | | Hen Egg White Lysozyme at 278K, Data set 2 | | Descriptor: | Lysozyme C, SODIUM ION | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KXY
 | | Hen Egg White Lysozyme at 278K, Data set 8 | | Descriptor: | Lysozyme C, SODIUM ION | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KUL
 | | Human cyclophilin A at 100K, Data set 1 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-13 | | Release date: | 2016-09-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KUU
 | | Human cyclophilin A at 100K, Data set 7 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-13 | | Release date: | 2016-08-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KV2
 | | Human cyclophilin A at 278K, Data set 4 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-13 | | Release date: | 2016-08-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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5KUS
 | | Human cyclophilin A at 100K, Data set 6 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2016-07-13 | | Release date: | 2016-08-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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