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TitleMolecular design and structure-activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 12, Page 45-49, Year 2002
Publish dateSep 16, 2011 (structure data deposition date)
AuthorsDas, J. / Kimball, S.D. / Hall, S.E. / Han, W.C. / Iwanowicz, E. / Lin, J. / Moquin, R.V. / Reid, J.A. / Sack, J.S. / Malley, M.F. ...Das, J. / Kimball, S.D. / Hall, S.E. / Han, W.C. / Iwanowicz, E. / Lin, J. / Moquin, R.V. / Reid, J.A. / Sack, J.S. / Malley, M.F. / Chang, C.Y. / Chong, S. / Wang-Iverson, D.B. / Roberts, D.G. / Seiler, S.M. / Schumacher, W.A. / Ogletree, M.L.
External linksPubMed:11738570
MethodsX-ray diffraction
Resolution2.49 Å
Structure data

PDB-3tu7:
Human alpha-thrombin complexed with N-(methylsulfonyl)-D-phenylalanyl-N-((1-carbamimidoyl-4-piperidinyl)methyl)-l-prolinamide (BMS-189664)
Method: X-RAY DIFFRACTION / Resolution: 2.49 Å

Chemicals

ChemComp-0BM:
N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide

ChemComp-HOH:
WATER

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

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