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TitleSynthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 16, Page 3049-3054, Year 2006
Publish dateMay 16, 2005 (structure data deposition date)
AuthorsDeng, H. / Bannister, T.D. / Jin, L. / Babine, R.E. / Quinn, J. / Nagafuji, P. / Celatka, C.A. / Lin, J. / Lazarova, T.I. / Rynkiewicz, M.J. ...Deng, H. / Bannister, T.D. / Jin, L. / Babine, R.E. / Quinn, J. / Nagafuji, P. / Celatka, C.A. / Lin, J. / Lazarova, T.I. / Rynkiewicz, M.J. / Bibbins, F. / Pandey, P. / Gorga, J. / Meyers, H.V. / Abdel-Meguid, S.S. / Strickler, J.E.
External linksBioorg. Med. Chem. Lett. / PubMed:16524727
MethodsX-ray diffraction
Resolution2 - 2.6 Å
Structure data

PDB-1zpb:
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-1zpc:
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-2fda:
Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-995:
4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE

ChemComp-HOH:
WATER

ChemComp-716:
2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE

ChemComp-BCT:
BICARBONATE ION / pH buffer*YM

ChemComp-682:
N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / FXI / Inhibitor / FXIa

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