3KL6

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
Authors
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
X-RAY DIFFRACTION (1.45 Å)
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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