4EWH

Co-crystal structure of ACK1 with inhibitor

Summary for 4EWH

DescriptorActivated CDC42 kinase 1, 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (3 entities in total)
Functional Keywordsdrug design, enzyme inhibitors, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCell membrane Q07912
Total number of polymer chains2
Total molecular weight63989.91
Authors
Liu, J.,Walker, N.,Wang, Z. (deposition date: 2012-04-27, release date: 2012-09-19, Last modification date: 2012-10-31)
Primary citation
Jiao, X.,Kopecky, D.J.,Liu, J.,Liu, J.,Jaen, J.C.,Cardozo, M.G.,Sharma, R.,Walker, N.,Wesche, H.,Li, S.,Farrelly, E.,Xiao, S.H.,Wang, Z.,Kayser, F.
Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors.
Bioorg.Med.Chem.Lett., 22:6212-6217, 2012
PubMed: 22929232 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2012.08.020
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.5 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.309162.8%14.9%7.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload