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Structure paper

TitleDesign and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
Journal, issue, pagesJ. Med. Chem., Vol. 45, Page 2749-2769, Year 2002
Publish dateMay 8, 2002 (structure data deposition date)
AuthorsMatter, H. / Defossa, E. / Heinelt, U. / Blohm, P.M. / Schneider, D. / Mueller, A. / Herok, S. / Schreuder, H. / Liesum, A. / Brachvogel, B. ...Matter, H. / Defossa, E. / Heinelt, U. / Blohm, P.M. / Schneider, D. / Mueller, A. / Herok, S. / Schreuder, H. / Liesum, A. / Brachvogel, B. / Loenze, P. / Walser, A. / Al-Obeidi, F. / Wildgoose, P.
External linksJ. Med. Chem. / PubMed:12061878
MethodsX-ray diffraction
Resolution2 - 2.7 Å
Structure data

PDB-1lpg:
CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 79.
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-1lpk:
CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 125.
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-1lpz:
CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 41.
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-1lqd:
CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 45.
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-1lqe:
CRYSTAL STRUCTURE OF TRYPSIN IN COMPLEX WITH 79.
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-IMA:
[4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM

ChemComp-HOH:
WATER

ChemComp-CBB:
1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER

ChemComp-CMB:
1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide

ChemComp-CMI:
1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
  • bos taurus (domestic cattle)
KeywordsHYDROLASE / Protein inhibitor complex / blood coagulation factor / serine proteinase / Protein-inhibitor complex / Factor Xa inhibitor / enzyme-inhibitor complex

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