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Structure paper

TitleOxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
Journal, issue, pagesBIOORG. MED. CHEM. LETT., Vol. 14, Page 3727-3731, Year 2004
Publish dateApr 30, 2004 (structure data deposition date)
AuthorsLu, T. / Markotan, T. / Coppo, F. / Tomczuk, B. / Crysler, C. / Eisennagel, S. / Spurlino, J. / Gremminger, L. / Soll, R.M. / Giardino, E.C. / Bone, R.
External linksBIOORG. MED. CHEM. LETT. / PubMed:15203151
MethodsX-ray diffraction
Resolution2 Å
Structure data

PDB-1t4u:
Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-1t4v:
Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-81A:
2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER

ChemComp-HOH:
WATER

ChemComp-14A:
N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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