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Structure paper

TitleDiscovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 5239-5243, Year 2013
Publish dateApr 2, 2013 (structure data deposition date)
AuthorsBolton, S.A. / Sutton, J.C. / Anumula, R. / Bisacchi, G.S. / Jacobson, B. / Slusarchyk, W.A. / Treuner, U.D. / Wu, S.C. / Zhao, G. / Pi, Z. ...Bolton, S.A. / Sutton, J.C. / Anumula, R. / Bisacchi, G.S. / Jacobson, B. / Slusarchyk, W.A. / Treuner, U.D. / Wu, S.C. / Zhao, G. / Pi, Z. / Sheriff, S. / Smirk, R.A. / Bisaha, S. / Cheney, D.L. / Wei, A. / Schumacher, W.A. / Hartl, K.S. / Liu, E. / Zahler, R. / Seiler, S.M.
External linksBioorg. Med. Chem. Lett. / PubMed:23927973
MethodsX-ray diffraction
Resolution1.52 - 2.2 Å
Structure data

PDB-4jzd:
Structure of factor VIIA in complex with the inhibitor 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4jze:
Structure of factor VIIA in complex with the inhibitor 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-4jzf:
Structure of factor VIIA in complex with the inhibitor 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-1NJ:
2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

ChemComp-CA:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-1NK:
2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

ChemComp-1NL:
2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / glycoprotein / serine protease / plasma / blood coagulation factor / protein inhibitor complex / calcium binding / HYDROLASE-HYDROLASE INHIBITOR complex

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