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5LYX
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BU of 5lyx by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]Triazolo[1,5-a]pyrimidin-7-yl-pyrrolidin-2-ylmethoxy)-isoquinoline
分子名称: 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline, MANGANESE (II) ION, Methionine aminopeptidase 2
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2016-09-29
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
5LO1
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BU of 5lo1 by Molmil
HSP90 WITH indazole derivative
分子名称: 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha
著者Graedler, U, Amaral, M, Schuetz, D.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
5LO5
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BU of 5lo5 by Molmil
HSP90 WITH indole derivative
分子名称: 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha
著者Graedler, U, Amaral, M.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6ELP
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BU of 6elp by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-29
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EL5
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BU of 6el5 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-27
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EI5
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BU of 6ei5 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-17
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6ELN
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BU of 6eln by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-29
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6F1N
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BU of 6f1n by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-11-22
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6ELO
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BU of 6elo by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-29
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
5J2V
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BU of 5j2v by Molmil
Crystal Structure of Hsp90-alpha Apo N-domain
分子名称: Heat shock protein HSP 90-alpha
著者Amaral, M, Matias, P.
登録日2016-03-30
公開日2017-10-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J64
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BU of 5j64 by Molmil
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
分子名称: 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha
著者Amaral, M, Matias, P.
登録日2016-04-04
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J20
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BU of 5j20 by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-03-29
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J6L
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BU of 5j6l by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-05
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J86
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BU of 5j86 by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-07
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J6M
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BU of 5j6m by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-05
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J8M
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BU of 5j8m by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-08
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J8U
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BU of 5j8u by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-08
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J80
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BU of 5j80 by Molmil
Crystal Structure of Apo Hsp90-alpha N-domain L107A mutant
分子名称: Heat shock protein HSP 90-alpha
著者Amaral, M, Matias, P.
登録日2016-04-07
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J27
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BU of 5j27 by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-03-29
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J6N
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BU of 5j6n by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-05
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J82
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BU of 5j82 by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-07
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J9X
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BU of 5j9x by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-04-11
公開日2017-12-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
5J2X
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BU of 5j2x by Molmil
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
分子名称: 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
著者Amaral, M, Matias, P.
登録日2016-03-30
公開日2017-12-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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