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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:2024-05-08
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Arxiv, 2019
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:2024-05-08
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
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:2024-05-08
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
1REU
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BU of 1reu by Molmil
Structure of the bone morphogenetic protein 2 mutant L51P
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, bone morphogenetic protein 2
Authors:Keller, S, Nickel, J, Zhang, J.-L, Sebald, W, Mueller, T.D.
Deposit date:2003-11-07
Release date:2004-05-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Molecular recognition of BMP-2 and BMP receptor IA.
Nat.Struct.Mol.Biol., 11, 2004
1REW
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BU of 1rew by Molmil
Structural refinement of the complex of bone morphogenetic protein 2 and its type IA receptor
Descriptor: bone morphogenetic protein 2, bone morphogenetic protein receptor type IA
Authors:Keller, S, Nickel, J, Zhang, J.-L, Sebald, W, Mueller, T.D.
Deposit date:2003-11-07
Release date:2004-05-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.863 Å)
Cite:Molecular recognition of BMP-2 and BMP receptor IA.
Nat.Struct.Mol.Biol., 11, 2004
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