Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589).

Summary for 4W8D

DescriptorSerine/threonine-protein kinase 24 36 kDa subunit, 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (3 entities in total)
Functional Keywordsmst3, pyrrolopyrimidine, kinase, inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationCytoplasm Q9Y6E0
Total number of polymer chains1
Total molecular weight33239.09
Jasti, J.,Song, X.,Griffor, M.,Kurumbail, R.G. (deposition date: 2014-08-24, release date: 2015-03-18)
Primary citation
Henderson, J.L.,Kormos, B.L.,Hayward, M.M.,Coffman, K.J.,Jasti, J.,Kurumbail, R.G.,Wager, T.T.,Verhoest, P.R.,Noell, G.S.,Chen, Y.,Needle, E.,Berger, Z.,Steyn, S.J.,Houle, C.,Hirst, W.D.,Galatsis, P.
Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58:419-432, 2015
PubMed: 25353650 (PDB entries with the same primary citation)
DOI: 10.1021/jm5014055
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.19110 1.2% 4.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-11-25