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Structure paper

TitleHow a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 8563-8575, Year 2014
Publish dateOct 9, 2017 (structure data deposition date)
AuthorsBelviso, B.D. / Caliandro, R. / de Candia, M. / Zaetta, G. / Lopopolo, G. / Incampo, F. / Colucci, M. / Altomare, C.D.
External linksJ. Med. Chem. / PubMed:25268757
MethodsX-ray diffraction
Resolution1.84 - 1.94 Å
Structure data

PDB-6eo8:
Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-6eo9:
Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-2FN:
N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-2OJ:
N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsBLOOD CLOTTING / HYDROLASE-HYDROLASE INHIBITOR complex

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