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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:	2024-05-08
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

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

KRASG12C GDP form in complex with Cpd4
Descriptor:	GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
Authors:	Bertrand, T, Steier, V.
Deposit date:	2020-08-19
Release date:	2021-10-13
Last modified:	2024-01-31
Method:	X-RAY DIFFRACTION (2.16 Å)
Cite:	KRAS G12C fragment screening renders new binding pockets. Small Gtpases, 13, 2022