Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors

Summary for 4O0T

Related4O0R 4O0V 4O0X 4O0Y
DescriptorSerine/threonine-protein kinase PAK 1, 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol (3 entities in total)
Functional Keywordspak1, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm Q13153
Total number of polymer chains2
Total molecular weight67495.49
Oh, A.,Tam, C.,Wang, W. (deposition date: 2013-12-14, release date: 2014-02-12, Last modification date: 2014-02-26)
Primary citation
Staben, S.T.,Feng, J.A.,Lyle, K.,Belvin, M.,Boggs, J.,Burch, J.D.,Chua, C.C.,Cui, H.,Dipasquale, A.G.,Friedman, L.S.,Heise, C.,Koeppen, H.,Kotey, A.,Mintzer, R.,Oh, A.,Roberts, D.A.,Rouge, L.,Rudolph, J.,Tam, C.,Wang, W.,Xiao, Y.,Young, A.,Zhang, Y.,Hoeflich, K.P.
Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57:1033-1045, 2014
PubMed: 24432870 (PDB entries with the same primary citation)
DOI: 10.1021/jm401768t
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26450.7%2.5%1.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report