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Structure paper

TitleProbing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography.
Journal, issue, pagesJ. Med. Chem., Vol. 48, Page 4511-, Year 2005
Publish dateApr 11, 2005 (structure data deposition date)
AuthorsNazare, M. / Will, D.W. / Matter, H. / Schreuder, H. / Ritter, K. / Urmann, M. / Essrich, M. / Bauer, A. / Wagner, M. / Czech, J. ...Nazare, M. / Will, D.W. / Matter, H. / Schreuder, H. / Ritter, K. / Urmann, M. / Essrich, M. / Bauer, A. / Wagner, M. / Czech, J. / Lorenz, M. / Laux, V. / Wehner, V.
External linksJ. Med. Chem. / PubMed:15999990
MethodsX-ray diffraction
Resolution2.2 - 3 Å
Structure data

PDB-2boh:
Crystal structure of factor Xa in complex with compound "1"
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-2bq6:
Crystal structure of factor Xa in complex with 21
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-2bq7:
Crystal structure of factor Xa in complex with 43
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-2bqw:
CRYSTAL STRUCTURE OF FACTOR XA IN COMPLEX WITH COMPOUND 45
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-IIA:
1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE

ChemComp-HOH:
WATER

ChemComp-IIB:
1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE

ChemComp-IID:
N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE

ChemComp-IIE:
1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / COMPLEX (HYDROLASE-INHIBITOR) / PROTEIN-INHIBITOR COMPLEX / BLOOD COAGULATION FACTOR / SERINE PROTEINASE / RATIONAL DRUG DESIGN / CALCIUM-BINDING / EGF-LIKE DOMAIN / GAMMA-CARBOXYGLUTAMIC ACID / GLYCOPROTEIN / HYDROLASE / HYDROXYLATION / PLASMA / POLYMORPHISM / PROTEASE / SERINE PROTEASE / VITAMIN K / ZYMOGEN / HYDROLASE-INHIBITOR COMPLEX / BLOOD COAGULATION / PROTEIN INHIBITOR COMPLEX

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