6FCJ

Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations

Summary for 6FCJ

• Entry DOI: 10.2210/pdb6fcj/pdb
• Descriptor: Heat shock protein HSP 90-alpha, 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol (3 entities in total)
• Functional Keywords: atp binding, chaperone-chaperone inhibitor complex, chaperone
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 26000.53

Authors

Musil, D.,Lehmann, M.,Eggenweiler, H.-M. (deposition date: 2017-12-20, release date: 2019-01-30, Last modification date: 2019-08-14)

• Primary citation: Wolf, S.,Amaral, M.,Lowinski, M.,Vallee, F.,Musil, D.,Guldenhaupt, J.,Dreyer, M.K.,Bomke, J.,Frech, M.,Schlitter, J.,Gerwert, K.; Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations; Arxiv, 2019

Experimental method

X-RAY DIFFRACTION (2.49 Å)