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Structure paper

TitleImproved Stability of Proline-Derived Direct Thrombin Inhibitors through Hydroxyl to Heterocycle Replacement.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 6, Page 553-557, Year 2015
Publish dateFeb 24, 2015 (structure data deposition date)
AuthorsChobanian, H.R. / Pio, B. / Guo, Y. / Shen, H. / Huffman, M.A. / Madeira, M. / Salituro, G. / Terebetski, J.L. / Ormes, J. / Jochnowitz, N. ...Chobanian, H.R. / Pio, B. / Guo, Y. / Shen, H. / Huffman, M.A. / Madeira, M. / Salituro, G. / Terebetski, J.L. / Ormes, J. / Jochnowitz, N. / Hoos, L. / Zhou, Y. / Lewis, D. / Hawes, B. / Mitnaul, L. / O'Neill, K. / Ellsworth, K. / Wang, L. / Biftu, T. / Duffy, J.L.
External linksAcs Med. Chem. Lett. / PubMed:26005532
MethodsX-ray diffraction
Resolution1.5 Å
Structure data

PDB-4yes:
Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-45S:
N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsHydrolase/Hydrolase Inhibitor / Sulfo-hirudin / Inhibitor / Complex / Thrombin / Hydrolase-Hydrolase Inhibitor complex

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