Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor

Summary for 3KL6

DescriptorCoagulation Factor X heavy chain, Coagulation Factor X light chain, 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one, ... (6 entities in total)
Functional Keywordscoagulation factor xa, blood coagulation, cleavage on pair of basic residues, disulfide bond, egf-like domain, gamma-carboxyglutamic acid, glycoprotein, hydrolase, hydroxylation, protease, secreted, serine protease, zymogen
Biological sourceHomo sapiens (human)
Cellular locationSecreted P00742 P00742
Total number of polymer chains2
Total molecular weight34238.49
Aertgeerts, K. (deposition date: 2009-11-06, release date: 2009-12-01, Last modification date: 2013-04-24)
Primary citation
Fujimoto, T.,Imaeda, Y.,Konishi, N.,Hiroe, K.,Kawamura, M.,Textor, G.P.,Aertgeerts, K.,Kubo, K.
Discovery of a tetrahydropyrimidin-2(1H)-one derivative (TAK-442) as a potent, selective, and orally active factor Xa inhibitor.
J.Med.Chem., 53:3517-3531, 2010
PubMed: 20355714 (PDB entries with the same primary citation)
DOI: 10.1021/jm901699j
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.221102.5%6.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-09-16