Search by PDB author

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

Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
分子名称:	4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者	Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日	2017-12-20
公開日	2019-01-30
最終更新日	2024-05-08
実験手法	X-RAY DIFFRACTION (2.49 Å)
主引用文献	Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations Arxiv, 2019

KRASG12C GDP form in complex with Cpd4
分子名称:	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
著者	Bertrand, T, Steier, V.
登録日	2020-08-19
公開日	2021-10-13
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2.16 Å)
主引用文献	KRAS G12C fragment screening renders new binding pockets. Small Gtpases, 13, 2022