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4FL3
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BU of 4fl3 by Molmil
Structural and Biophysical Characterization of the Syk Activation Switch
分子名称: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase SYK
著者Graedler, U, Schwarz, D, Dresing, V, Musil, M, Bomke, J, Frech, M, Jaekel, S, Rysiok, T, Mueller-Pompalla, D, Wegener, A.
登録日2012-06-14
公開日2012-11-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and biophysical characterization of the syk activation switch.
J.Mol.Biol., 425, 2013
4FL1
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BU of 4fl1 by Molmil
Structural and Biophysical Characterization of the Syk Activation Switch
分子名称: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase SYK
著者Graedler, U, Schwarz, D, Dresing, V, Musil, M, Bomke, J, Frech, M, Jaekel, S, Rysiok, T, Mueller-Pompalla, D, Wegener, A.
登録日2012-06-14
公開日2012-11-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Structural and biophysical characterization of the syk activation switch.
J.Mol.Biol., 425, 2013
4FL2
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BU of 4fl2 by Molmil
Structural and Biophysical Characterization of the Syk Activation Switch
分子名称: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase SYK
著者Graedler, U, Schwarz, D, Dresing, V, Musil, M, Bomke, J, Frech, M, Jaekel, S, Rysiok, T, Mueller-Pompalla, D, Wegener, A.
登録日2012-06-14
公開日2012-11-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Structural and biophysical characterization of the syk activation switch.
J.Mol.Biol., 425, 2013
2K13
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BU of 2k13 by Molmil
Solution NMR Structure of the Leech Protein Saratin, a Novel Inhibitor of Haemostasis
分子名称: Saratin
著者Gronwald, W, Bomke, J, Maurer, T, Wisotzki, B, Huber, F, Schumann, F, Kremer, W, Frech, M, Kalbitzer, H.R.
登録日2008-02-20
公開日2008-10-21
最終更新日2022-03-16
実験手法SOLUTION NMR
主引用文献Structure of the leech protein saratin and characterization of its binding to collagen
J.Mol.Biol., 381, 2008
8B7I
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BU of 8b7i by Molmil
Human HSP90 alpha ATP Binding Domain, ATP-lid open conformation, R60A
分子名称: HSP90AA1 protein
著者Rioual, E, Henot, F, Favier, A, Macek, P, Crublet, E, Josso, P, Brutscher, B, Frech, M, Gans, P, Loison, C, Boisbouvier, J.
登録日2022-09-30
公開日2022-11-16
最終更新日2022-12-28
実験手法SOLUTION NMR
主引用文献Visualizing the transiently populated closed-state of human HSP90 ATP binding domain.
Nat Commun, 13, 2022
8B7J
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BU of 8b7j by Molmil
Human HSP90 alpha ATP Binding Domain, ATP-lid closed conformation, R46A
分子名称: HSP90AA1 protein
著者Rioual, E, Henot, F, Favier, A, Macek, P, Crublet, E, Josso, P, Brustcher, B, Frech, M, Gans, P, Loison, C, Boisbouvier, J.
登録日2022-09-30
公開日2022-11-16
最終更新日2022-12-28
実験手法SOLUTION NMR
主引用文献Visualizing the transiently populated closed-state of human HSP90 ATP binding domain.
Nat Commun, 13, 2022
1L5G
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BU of 1l5g by Molmil
CRYSTAL STRUCTURE OF THE EXTRACELLULAR SEGMENT OF INTEGRIN AVB3 IN COMPLEX WITH AN ARG-GLY-ASP LIGAND
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Xiong, J.-P, Stehle, T, Zhang, R, Joachimiak, A, Frech, M, Goodman, S.L, Arnaout, M.A.
登録日2002-03-06
公開日2002-04-17
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Crystal structure of the extracellular segment of integrin alpha Vbeta3 in complex with an Arg-Gly-Asp ligand.
Science, 296, 2002
1M1X
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CRYSTAL STRUCTURE OF THE EXTRACELLULAR SEGMENT OF INTEGRIN ALPHA VBETA3 BOUND TO MN2+
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Xiong, J.-P, Stehle, T, Zhang, R, Joachimiak, A, Frech, M, Goodman, S.L, Arnaout, M.A.
登録日2002-06-20
公開日2002-08-14
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Crystal structure of the extracellular segment of integrin alpha Vbeta3 in complex with an Arg-Gly-Asp ligand.
Science, 296, 2002
5OD7
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BU of 5od7 by Molmil
Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time
分子名称: Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
著者Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M.
登録日2017-07-04
公開日2018-11-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 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
5OCI
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BU of 5oci by Molmil
Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
分子名称: 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha
著者Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Frech, M, Ecker, G.F.
登録日2017-07-03
公開日2018-05-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.62 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
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
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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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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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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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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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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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
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
621P
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BU of 621p by Molmil
THREE-DIMENSIONAL STRUCTURES OF H-RAS P21 MUTANTS: MOLECULAR BASIS FOR THEIR INABILITY TO FUNCTION AS SIGNAL SWITCH MOLECULES
分子名称: H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Krengel, U, Scherer, A, Kabsch, W, Wittinghofer, A, Pai, E.F.
登録日1991-06-06
公開日1994-01-31
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Three-dimensional structures of H-ras p21 mutants: molecular basis for their inability to function as signal switch molecules.
Cell(Cambridge,Mass.), 62, 1990
6YVS
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BU of 6yvs by Molmil
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 5-{4-[(Pyridin-3-ylmethyl)-amino]-5-trifluoromethyl-pyrimidin-2-ylamino}-1,3-dihydro-indol-2-one
分子名称: 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one, Focal adhesion kinase 1, SULFATE ION
著者Musil, D, Heinrich, T, Amaral, M.
登録日2020-04-28
公開日2021-02-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
6YXV
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-{3-[(2-phenylamino-5-trifluoromethyl-pyrimidin-4-ylamino)-methyl]-pyridin-2-yl}-methanesulfonamide
分子名称: Focal adhesion kinase 1, SULFATE ION, ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
著者Musil, D, Heinrich, T, Amaral, M.
登録日2020-05-04
公開日2021-02-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.298 Å)
主引用文献Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
5LO0
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HSP90 WITH indazole derivative
分子名称: Heat shock protein HSP 90-alpha, [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
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2024-01-10
実験手法X-RAY DIFFRACTION (2.3 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

 

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