2WI5

Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone

Summary for 2WI5

Related1YES 1UY9 2CDD 1BYQ 1OSF 2BSM 2WI3 1UY8 2BUG 2WI4 2UWD 2BT0 1YER 1UYG 2CCU 2BZ5 2CCS 1UYF 1YC3 1UYI 1UYD 2BYI 2WI2 1UY6 2VCI 2WI1 2VCJ 1YC4 2C2L 1UYH 1UYK 2CCT 1UYL 1UYE 1YC1 1UY7 1UYC 1YET 2JJC 2BYH 2WI7 2WI6
DescriptorHEAT SHOCK PROTEIN HSP 90-ALPHA, 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE (3 entities in total)
Functional Keywordspu3, hsp90, atpase, chaperone, heat shock, stress response, nucleotide-binding, atp-binding, phosphoprotein, phosphorylation
Biological sourceHOMO SAPIENS (HUMAN)
Cellular locationCytoplasm P07900
Total number of polymer chains1
Total molecular weight26955.17
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 (2.1 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.219230.5%6.2%6.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 2wi5
no rotation
Molmil generated image of 2wi5
rotated about x axis by 90°
Molmil generated image of 2wi5
rotated about y axis by 90°