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Structure paper

TitleAroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 6882-6889, Year 2009
Publish dateOct 16, 2009 (structure data deposition date)
AuthorsShi, Y. / Li, C. / O'Connor, S.P. / Zhang, J. / Shi, M. / Bisaha, S.N. / Wang, Y. / Sitkoff, D. / Pudzianowski, A.T. / Huang, C. ...Shi, Y. / Li, C. / O'Connor, S.P. / Zhang, J. / Shi, M. / Bisaha, S.N. / Wang, Y. / Sitkoff, D. / Pudzianowski, A.T. / Huang, C. / Klei, H.E. / Kish, K. / Yanchunas, J. / Liu, E.C. / Hartl, K.S. / Seiler, S.M. / Steinbacher, T.E. / Schumacher, W.A. / Atwal, K.S. / Stein, P.D.
External linksBioorg. Med. Chem. Lett. / PubMed:19896847
MethodsX-ray diffraction
Resolution1.9 Å
Structure data

PDB-3k9x:
X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-MBM:
N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / SERINE PROTEASE / EPIDERMAL GROWTH FACTOR LIKE DOMAIN / BLOOD COAGULATION FACTOR / CLEAVAGE ON PAIR OF BASIC RESIDUES / EGF-LIKE DOMAIN / GAMMA-CARBOXYGLUTAMIC ACID / GLYCOPROTEIN / HYDROXYLATION / ZYMOGEN / BLOOD CLOTTING / Blood coagulation / Disulfide bond / Protease / Secreted

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