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Structure paper

TitleDesign and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors.
Journal, issue, pagesACS Med Chem Lett, Vol. 5, Page 188-192, Year 2014
Publish dateNov 1, 2013 (structure data deposition date)
AuthorsZhang, X. / Jiang, W. / Jacutin-Porte, S. / Glunz, P.W. / Zou, Y. / Cheng, X. / Nirschl, A.H. / Wurtz, N.R. / Luettgen, J.M. / Rendina, A.R. ...Zhang, X. / Jiang, W. / Jacutin-Porte, S. / Glunz, P.W. / Zou, Y. / Cheng, X. / Nirschl, A.H. / Wurtz, N.R. / Luettgen, J.M. / Rendina, A.R. / Luo, G. / Harper, T.M. / Wei, A. / Anumula, R. / Cheney, D.L. / Knabb, R.M. / Wong, P.C. / Wexler, R.R. / Priestley, E.S.
External linksACS Med Chem Lett / PubMed:24900796
MethodsX-ray diffraction
Resolution2.15 - 2.2 Å
Structure data

PDB-4ng9:
Factor viia in complex with the inhibitor (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-n-(3-sulfamoylbenzyl)ethanamide
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4nga:
Factor viia in complex with the inhibitor (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-2KE:
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide

ChemComp-CA:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-2KF:
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / GLYCOPROTEIN / HYDROLASE / SERINE PROTEASE / PLASMA / BLOOD COAGULATION FACTOR / PROTEIN INHIBITOR COMPLEX / CALCIUM-BINDING / HYDROLASE-HYDROLASE INHIBITOR complex

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