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Structure paper

TitleThermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 46, Page 8511-8514, Year 2007
Publish dateDec 1, 2007 (structure data deposition date)
AuthorsGerlach, C. / Smolinski, M. / Steuber, H. / Sotriffer, C.A. / Heine, A. / Hangauer, D.G. / Klebe, G.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:17902081
MethodsX-ray diffraction
Resolution1.8 - 2.3 Å
Structure data

PDB-3biu:
Human thrombin-in complex with UB-THR10
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3biv:
Human thrombin-in complex with UB-THR11
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

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

ChemComp-NA:
Unknown entry

ChemComp-10U:
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-11U:
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / serine protease-inhibitor complex / Blood Clotting / Acute phase / Blood coagulation / Cleavage on pair of basic residues / Disease mutation / Gamma-carboxyglutamic acid / Glycoprotein / Kringle / Secreted / Zymogen / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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