Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease

Summary for 4O07

Related4O04 4O05 4O09 4O0B
DescriptorHeat shock protein HSP 90-alpha, 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one (3 entities in total)
Functional Keywordschaperone, chaperone-chaperone inhibitor complex, chaperone/chaperone inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm  P07900
Total number of polymer chains1
Total molecular weight26616.99
Zuccola, H.J.,Ernst, J.T. (deposition date: 2013-12-13, release date: 2014-04-09, Last modification date: 2017-11-22)
Primary citation
Ernst, J.T.,Neubert, T.,Liu, M.,Sperry, S.,Zuccola, H.,Turnbull, A.,Fleck, B.,Kargo, W.,Woody, L.,Chiang, P.,Tran, D.,Chen, W.,Snyder, P.,Alcacio, T.,Nezami, A.,Reynolds, J.,Alvi, K.,Goulet, L.,Stamos, D.
Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57:3382-3400, 2014
PubMed: 24673104 (PDB entries with the same primary citation)
DOI: 10.1021/jm500042s
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.218101.1%1.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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