2WI3

Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone

Summary for 2WI3

Related1YES 1UY9 2CDD 1BYQ 1OSF 2BSM 1UY8 2BUG 2UWD 2BT0 1YER 1UYG 2CCU 2BZ5 2CCS 1UYF 1YC3 1UYI 1UYD 2BYI 1UY6 2VCI 2VCJ 1YC4 2C2L 1UYH 1UYK 2CCT 1UYL 1UYE 1YC1 1UY7 1UYC 1YET 2JJC 2BYH 2WI1 2WI2 2WI4 2WI5 2WI6 2WI7
DescriptorHEAT SHOCK PROTEIN, HSP 90-ALPHA, MAGNESIUM ION, 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, ... (4 entities in total)
Functional Keywordschaperone, heat shock, stress response, nucleotide-binding
Biological sourceHOMO SAPIENS (HUMAN)
Cellular locationCytoplasm P07900
Total number of polymer chains1
Total molecular weight26782.29
Authors
Primary citation
Brough, P.A.,Barril, X.,Borgognoni, J.,Chene, P.,Davies, N.G.M.,Davis, B.,Drysdale, M.J.,Dymock, B.,Eccles, S.A.,Garcia-Echeverria, C.,Fromont, C.,Hayes, A.,Hubbard, R.E.,Jordan, A.M.,Jensen, M.R.,Massey, A.,Merrett, A.,Padfield, A.,Parsons, R.,Radimerski, T.,Raynaud, F.I.,Robertson, A.,Roughley, S.D.,Schoepfer, J.,Simmonite, H.,Sharp, S.Y.,Surgenor, A.,Valenti, M.,Walls, S.,Webb, P.,Wood, M.,Workman, P.,Wright, L.M.
Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52:4794-, 2009
PubMed: 19610616 (PDB entries with the same primary citation)
DOI: 10.1021/JM900357Y
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.9 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.23070.5%0.6%3.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution