3R4O

Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

Summary for 3R4O

Related3R4M 3R4N 3R4P
DescriptorHeat shock protein HSP 90-alpha, 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (3 entities in total)
Functional Keywordschaperone, atp binding, chaperone-chaperone inhibitor complex, chaperone/chaperone inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm P07900
Total number of polymer chains2
Total molecular weight52174.37
Authors
Gajiwala, K.S. (deposition date: 2011-03-17, release date: 2011-04-27, Last modification date: 2012-04-11)
Primary citation
Zehnder, L.,Bennett, M.,Meng, J.,Huang, B.,Ninkovic, S.,Wang, F.,Braganza, J.,Tatlock, J.,Jewell, T.,Zhou, J.Z.,Burke, B.,Wang, J.,Maegley, K.,Mehta, P.P.,Yin, M.J.,Gajiwala, K.S.,Hickey, M.J.,Yamazaki, S.,Smith, E.,Kang, P.,Sistla, A.,Dovalsantos, E.,Gehring, M.R.,Kania, R.,Wythes, M.,Kung, P.P.
Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54:3368-3385, 2011
PubMed: 21438541 (PDB entries with the same primary citation)
DOI: 10.1021/jm200128m
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.65 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.283111.0%3.3%0.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload