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TitlePredicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 59, Page 535-549, Year 2019
Publish dateAug 29, 2018 (structure data deposition date)
AuthorsSchuetz, D.A. / Bernetti, M. / Bertazzo, M. / Musil, D. / Eggenweiler, H.M. / Recanatini, M. / Masetti, M. / Ecker, G.F. / Cavalli, A.
External linksJ. Chem. Inf. Model. / PubMed:30500211
MethodsX-ray diffraction
Resolution2 Å
Structure data

PDB-6hhr:
Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-G5E:
3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsCHAPERONE / ATP binding

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