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5LO5
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BU of 5lo5 by Molmil
HSP90 WITH indole derivative
Descriptor: 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha
Authors:Graedler, U, Amaral, M.
Deposit date:2016-08-08
Release date:2017-11-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
5LO6
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BU of 5lo6 by Molmil
HSP90 WITH indazole derivative
Descriptor: 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide, Heat shock protein HSP 90-alpha
Authors:Graedler, U, Amaral, M.
Deposit date:2016-08-08
Release date:2017-11-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
5LRL
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BU of 5lrl by Molmil
CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875
Descriptor: 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide, Heat shock protein HSP 90-alpha
Authors:Vallee, F, Dupuy, A.
Deposit date:2016-08-19
Release date:2017-08-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.
J.Chem.Inf.Model., 59, 2019
3LAU
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BU of 3lau by Molmil
Crystal Structure of Aurora2 kinase in complex with a GSK3beta inhibitor
Descriptor: N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide, Serine/threonine-protein kinase 6
Authors:Maignan, S, Guilloteau, J.P, Pouzieux, S.
Deposit date:2010-01-07
Release date:2010-03-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2.
Bioorg.Med.Chem.Lett., 20, 2010
1E4A
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BU of 1e4a by Molmil
L-Fuculose 1-Phosphate Aldolase from Escherichia coli Mutant Del(27)
Descriptor: BETA-MERCAPTOETHANOL, L-FUCULOSE 1-PHOSPHATE ALDOLASE, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-06-30
Release date:2000-11-06
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structures of L-Fuculose-1-Phosphate Aldolase Mutants Outlining Motions During Catalysis
J.Mol.Biol., 303, 2000
1E47
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BU of 1e47 by Molmil
L-Fuculose 1-Phosphate Aldolase from Escherichia coli Mutant E73Q
Descriptor: 1,3-DIHYDROXYACETONEPHOSPHATE, BETA-MERCAPTOETHANOL, L-FUCULOSE 1-PHOSPHATE ALDOLASE, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-06-30
Release date:2000-11-06
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structures of l-fuculose-1-phosphate aldolase mutants outlining motions during catalysis.
J. Mol. Biol., 303, 2000
1E4C
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BU of 1e4c by Molmil
L-Fuculose 1-Phosphate Aldolase from Escherichia coli Mutant S71Q
Descriptor: BETA-MERCAPTOETHANOL, L-FUCULOSE 1-PHOSPHATE ALDOLASE, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-06-30
Release date:2000-11-06
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structures of L-Fuculose-1-Phosphate Aldolase Mutants Outlining Motions During Catalysis
J.Mol.Biol., 303, 2000
1E49
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BU of 1e49 by Molmil
L-Fuculose 1-Phosphate Aldolase from Escherichia coli Mutant N29L/S71A
Descriptor: BETA-MERCAPTOETHANOL, L-FUCULOSE 1-PHOSPHATE ALDOLASE, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-06-30
Release date:2000-11-06
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structures of L-Fuculose-1-Phosphate Aldolase Mutants Outlining Motions During Catalysis
J.Mol.Biol., 303, 2000
1E46
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BU of 1e46 by Molmil
L-Fuculose 1-Phosphate Aldolase from Escherichia coli Mutant E73S
Descriptor: BETA-MERCAPTOETHANOL, L-FUCULOSE 1-PHOSPHATE ALDOLASE, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-06-30
Release date:2000-11-06
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structures of L-Fuculose-1-Phosphate Aldolase Mutants Outlining Motions During Catalysis
J.Mol.Biol., 303, 2000
1E4B
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BU of 1e4b by Molmil
L-Fuculose 1-Phosphate Aldolase from Escherichia coli Mutant N29Q
Descriptor: BETA-MERCAPTOETHANOL, L-FUCULOSE 1-PHOSPHATE ALDOLASE, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-06-30
Release date:2000-11-06
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structures of L-Fuculose-1-Phosphate Aldolase Mutants Outlining Motions During Catalysis
J.Mol.Biol., 303, 2000
1E48
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BU of 1e48 by Molmil
L-Fuculose 1-Phosphate Aldolase from Escherichia coli Mutant E73Q/Y113F/Y209F
Descriptor: 1,3-DIHYDROXYACETONEPHOSPHATE, BETA-MERCAPTOETHANOL, L-FUCULOSE 1-PHOSPHATE ALDOLASE, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-06-30
Release date:2000-11-06
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structures of L-Fuculose-1-Phosphate Aldolase Mutants Outlining Motions During Catalysis
J.Mol.Biol., 303, 2000
6ELP
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BU of 6elp by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-09-29
Release date:2018-05-30
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.85 Å)
Cite: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
Descriptor: 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-09-27
Release date:2018-05-30
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.67 Å)
Cite: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
Descriptor: Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-09-17
Release date:2018-05-30
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
Descriptor: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-09-29
Release date:2018-05-30
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
Descriptor: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-09-29
Release date:2018-05-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EY9
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BU of 6ey9 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, SULFATE ION, ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EY8
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BU of 6ey8 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ...
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EYA
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BU of 6eya by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: Heat shock protein HSP 90-alpha, ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6EYB
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BU of 6eyb by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Descriptor: 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION
Authors:Musil, D, Lehmann, M, Buchstaller, H.-P.
Deposit date:2017-11-11
Release date:2018-05-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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
Descriptor: 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
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-11-22
Release date:2018-05-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
6FCJ
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BU of 6fcj by Molmil
Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Descriptor: 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
Authors:Musil, D, Lehmann, M, Eggenweiler, H.-M.
Deposit date:2017-12-20
Release date:2019-01-30
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Arxiv, 2019
1DZX
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BU of 1dzx by Molmil
L-Fuculose-1-Phosphate Aldolase from Escherichia coli Mutant R212A
Descriptor: BETA-MERCAPTOETHANOL, L-fuculose phosphate aldolase, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-03-07
Release date:2000-06-02
Last modified:2019-09-25
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Catalytic Action of Fuculose 1-Phosphate Aldolase (Class II) as Derived from Structure-Directed Mutagenesis
Biochemistry, 39, 2000
1DZW
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BU of 1dzw by Molmil
L-Fuculose-1-Phosphate Aldolase from Escherichia coli Mutant F131A
Descriptor: BETA-MERCAPTOETHANOL, L-fuculose phosphate aldolase, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-03-07
Release date:2000-06-02
Last modified:2019-09-25
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Catalytic Action of Fuculose 1-Phosphate Aldolase (Class II) as Derived from Structure-Directed Mutagenesis
Biochemistry, 39, 2000
1DZV
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BU of 1dzv by Molmil
L-Fuculose-1-Phosphate Aldolase from Escherichia coli Mutant Y113F/Y209F
Descriptor: BETA-MERCAPTOETHANOL, L-fuculose phosphate aldolase, SULFATE ION, ...
Authors:Joerger, A.C, Schulz, G.E.
Deposit date:2000-03-07
Release date:2000-06-02
Last modified:2019-09-25
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Catalytic Action of Fuculose 1-Phosphate Aldolase (Class II) as Derived from Structure-Directed Mutagenesis
Biochemistry, 39, 2000

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