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Structure paper

TitleSimilar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 51, Page 12716-, Year 2012
Publish dateApr 23, 2012 (structure data deposition date)
AuthorsBerg, L. / Niemiec, M.S. / Qian, W. / Andersson, C.D. / Wittung-Stafshede, P. / Ekstrom, F. / Linusson, A.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:23161758
MethodsX-ray diffraction
Resolution2.25 - 2.5 Å
Structure data

PDB-4ara:
Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution.
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4arb:
Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution.
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-C56:
4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

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

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-C57:
4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE

ChemComp-P6G:
HEXAETHYLENE GLYCOL / precipitant*YM

Source
  • mus musculus (house mouse)
KeywordsHYDROLASE / ENATIOMERS / INHIBITOR / CHEMICAL LEAD

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