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Structure paper

TitleDesign, Structure-Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 51, Page 7541-7551, Year 2008
Publish dateSep 25, 2008 (structure data deposition date)
AuthorsShi, Y. / Sitkoff, D. / Zhang, J. / Klei, H.E. / Kish, K. / Liu, E.C. / Hartl, K.S. / Seiler, S.M. / Chang, M. / Huang, C. ...Shi, Y. / Sitkoff, D. / Zhang, J. / Klei, H.E. / Kish, K. / Liu, E.C. / Hartl, K.S. / Seiler, S.M. / Chang, M. / Huang, C. / Youssef, S. / Steinbacher, T.E. / Schumacher, W.A. / Grazier, N. / Pudzianowski, A. / Apedo, A. / Discenza, L. / Yanchunas, J. / Stein, P.D. / Atwal, K.S.
External linksJ. Med. Chem. / PubMed:18998662
MethodsX-ray diffraction
Resolution2.3 Å
Structure data

PDB-3ens:
Crystal structure of human FXA in complex with methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-ENS:
methyl

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BLOOD CLOTTING / 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

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