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TitleStructure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 618-, Year 2010
Publish dateNov 16, 2009 (structure data deposition date)
AuthorsKleanthous, S. / Borthwick, A.D. / Brown, D. / Burns-Kurtis, C.L. / Campbell, M. / Chaudry, L. / Chan, C. / Clarte, M. / Convery, M.A. / Harling, J.D. ...Kleanthous, S. / Borthwick, A.D. / Brown, D. / Burns-Kurtis, C.L. / Campbell, M. / Chaudry, L. / Chan, C. / Clarte, M. / Convery, M.A. / Harling, J.D. / Hortense, E. / Irving, W.R. / Irvine, S. / Pateman, A.J. / Patikis, A. / Pinto, I.L. / Pollard, D.R. / Roethka, T.J. / Senger, S. / Shah, G.P. / Stelman, G.J. / Toomey, J.R. / Watson, N.S. / Whittaker, C. / Zhou, P. / Young, R.J.
External linksBioorg. Med. Chem. Lett. / PubMed:20006499
MethodsX-ray diffraction
Resolution1.88 - 2.38 Å
Structure data

PDB-2wyg:
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-2wyj:
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

Chemicals

ChemComp-461:
(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE

ChemComp-HOH:
WATER

ChemComp-898:
(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE

Source
  • homo sapiens (human)
KeywordsBLOOD CLOTTING / SERINE PROTEASE / EGF-LIKE DOMAIN / BLOOD COAGULATION / HYDROLASE / HYDROXYLATION / ZYMOGEN

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