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Structure paper

TitleTetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 955-969, Year 2014
Publish dateOct 21, 2013 (structure data deposition date)
AuthorsQuan, M.L. / Wong, P.C. / Wang, C. / Woerner, F. / Smallheer, J.M. / Barbera, F.A. / Bozarth, J.M. / Brown, R.L. / Harpel, M.R. / Luettgen, J.M. ...Quan, M.L. / Wong, P.C. / Wang, C. / Woerner, F. / Smallheer, J.M. / Barbera, F.A. / Bozarth, J.M. / Brown, R.L. / Harpel, M.R. / Luettgen, J.M. / Morin, P.E. / Peterson, T. / Ramamurthy, V. / Rendina, A.R. / Rossi, K.A. / Watson, C.A. / Wei, A. / Zhang, G. / Seiffert, D. / Wexler, R.R.
External linksJ. Med. Chem. / PubMed:24405333
MethodsX-ray diffraction
Resolution2.24 - 2.8 Å
Structure data

PDB-4na7:
Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-4na8:
Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4na9:
Factor VIIa in complex with the inhibitor 3'-amino-5'-[(2s,4r)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.24 Å

Chemicals

ChemComp-1T5:
3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-1T6:
5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-1T7:
3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid

ChemComp-CA:
Unknown entry

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

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