6ELO
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Summary for 6ELO
Entry DOI | 10.2210/pdb6elo/pdb |
Descriptor | Heat shock protein HSP 90-alpha, 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol (3 entities in total) |
Functional Keywords | chaperone protein, atp binding, chaperone |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 26914.11 |
Authors | Musil, D.,Lehmann, M.,Eggenweiler, H.-M. (deposition date: 2017-09-29, release date: 2018-05-30, Last modification date: 2024-05-08) |
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: 29768913DOI: 10.1021/acs.jctc.8b00230 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.8 Å) |
Structure validation
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