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Structure paper

TitleDiscovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Journal, issue, pagesLett. Drug Des. Discovery, Vol. 2, Page 590-, Year 2005
Publish dateJul 4, 2005 (structure data deposition date)
AuthorsNeumann, T. / Junker, H.-D. / Keil, O. / Burkert, K. / Ottleben, H. / Gamer, J. / Sekul, R. / Deppe, H. / Feurer, A. / Tomandl, D. / Metz, G.
External linksLett. Drug Des. Discovery / Search PubMed
MethodsX-ray diffraction
Resolution1.25 - 1.4 Å
Structure data

PDB-2bvr:
Human thrombin complexed with fragment-based small molecules occupying the S1 pocket
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-2bvs:
Human thrombin complexed with fragment-based small molecules occupying the S1 pocket
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-4CP:
2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE

ChemComp-HOH:
WATER

ChemComp-2CE:
N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE

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

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