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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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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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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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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2I6F
 | | Receiver domain from Myxococcus xanthus social motility protein FrzS | | Descriptor: | CHLORIDE ION, Response regulator FrzS | | Authors: | Echols, N, Fraser, J, Merlie, J, Zusman, D, Alber, T. | | Deposit date: | 2006-08-28 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | An atypical receiver domain controls the dynamic polar localization of the Myxococcus xanthus social motility protein FrzS.
Mol.Microbiol., 65, 2007
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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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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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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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8TS8
 | | p85alpha/p110alpha heterodimer H1047R mutant | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSA
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSD
 | | Human PI3K p85alpha/p110alpha bound to RLY-2608 | | Descriptor: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSB
 | | Human PI3K p85alpha/p110alpha bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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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: | 2024-10-16 | | 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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8TSC
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | | Descriptor: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS9
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS7
 | | Human PI3K p85alpha/p110alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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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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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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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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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: | 2024-10-30 | | 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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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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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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2GKG
 | | Receiver domain from Myxococcus xanthus social motility protein FrzS | | Descriptor: | response regulator homolog | | Authors: | Echols, N, Fraser, J, Merlie, J, Zusman, D, Alber, T. | | Deposit date: | 2006-04-01 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | An atypical receiver domain controls the dynamic polar localization of the Myxococcus xanthus social motility protein FrzS.
Mol.Microbiol., 65, 2007
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