6F1N

Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

Summary for 6F1N

Entry DOI	10.2210/pdb6f1n/pdb
Descriptor	Heat shock protein HSP 90-alpha, SULFATE ION, 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, ... (4 entities in total)
Functional Keywords	chaperone protein, atp binding, chaperone
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	27139.30
Authors	Musil, D.,Lehmann, M.,Eggenweiler, H.-M. (deposition date: 2017-11-22, release date: 2018-05-30, Last modification date: 2018-07-18)
Primary citation	Kokh, D.B.,Amaral, M.,Bomke, J.,Gradler, U.,Musil, D.,Buchstaller, H.P.,Dreyer, M.K.,Frech, M.,Lowinski, M.,Vallee, F.,Bianciotto, M.,Rak, A.,Wade, R.C. Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14:3859-3869, 2018 Cited by PubMed: 29768913 DOI: 10.1021/acs.jctc.8b00230 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.09 Å)

Structure validation