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TitleDesign and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with a Solubilizing P1-P2-Linker
Journal, issue, pagesLett. Drug Des. Discovery, Vol. 3, Page 289-292, Year 2006
Publish dateJul 4, 2005 (structure data deposition date)
AuthorsBulat, S. / Bosio, S. / Papadopoulos, M.A. / Cerezo-Galvez, S. / Grabowski, E. / Rosenbaum, C. / Matassa, V.G. / Ott, I. / Metz, G. / Schamberger, J. ...Bulat, S. / Bosio, S. / Papadopoulos, M.A. / Cerezo-Galvez, S. / Grabowski, E. / Rosenbaum, C. / Matassa, V.G. / Ott, I. / Metz, G. / Schamberger, J. / Sekul, R. / Feurer, A.
External linksLett. Drug Des. Discovery / Search PubMed
MethodsX-ray diffraction
Resolution1.83 - 3.2 Å
Structure data

PDB-2bvx:
Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

PDB-2bxt:
Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-2bxu:
Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-5CB:
N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE

ChemComp-HOH:
WATER

ChemComp-C2D:
6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL

ChemComp-C1D:
1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL

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

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