5NYH
| Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | Authors: | Amaral, M. | Deposit date: | 2017-05-11 | Release date: | 2018-04-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem., 61, 2018
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5ODX
| Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | Descriptor: | 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Schuetz, D. | Deposit date: | 2017-07-07 | Release date: | 2018-04-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem., 61, 2018
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4J31
| Crystal Structure of kynurenine 3-monooxygenase (KMO-396Prot) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
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4J2W
| Crystal Structure of kynurenine 3-monooxygenase (KMO-396Prot-Se) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
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4J36
| Cocrystal Structure of kynurenine 3-monooxygenase in complex with UPF 648 inhibitor(KMO-394UPF) | Descriptor: | (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
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4J34
| Crystal Structure of kynurenine 3-monooxygenase - truncated at position 394 plus HIS tag cleaved. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
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4J33
| Crystal Structure of kynurenine 3-monooxygenase (KMO-394) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
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5NYI
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5J20
| HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-03-29 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J6L
| Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | Descriptor: | Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-05 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J2V
| Crystal Structure of Hsp90-alpha Apo N-domain | Descriptor: | Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-03-30 | Release date: | 2017-10-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J2X
| Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-03-30 | Release date: | 2017-12-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J80
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5J6M
| Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-05 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J8M
| Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-08 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J6N
| Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-05 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J82
| Crystal Structure of Hsp90-alpha N-domain in complex 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-isopropyl-N-methyl-benzenesulfonamide | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-07 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J64
| Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | Descriptor: | 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-04 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J86
| Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide | Descriptor: | 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-07 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J8U
| Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | Descriptor: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-08 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J27
| HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide | Descriptor: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-03-29 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5J9X
| HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-11 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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6YQ1
| FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide | Descriptor: | Focal adhesion kinase 1, SODIUM ION, SULFATE ION, ... | Authors: | Musil, D, Heinrich, T, Amaral, M. | Deposit date: | 2020-04-16 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.784 Å) | Cite: | Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2. Cell Chem Biol, 28, 2021
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6YR9
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6YXV
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