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Structure paper

TitleA Structure-Based Design Approach to the Development of Novel, Reversible Ache Inhibitors
Journal, issue, pagesJ. Med. Chem., Vol. 44, Page 3203-, Year 2001
Publish dateApr 16, 2001 (structure data deposition date)
AuthorsDoucet-Personeni, C. / Bentley, P.D. / Fletcher, R.J. / Kinkaid, A. / Kryger, G. / Pirard, B. / Taylor, A. / Taylor, R. / Taylor, J. / Viner, R. ...Doucet-Personeni, C. / Bentley, P.D. / Fletcher, R.J. / Kinkaid, A. / Kryger, G. / Pirard, B. / Taylor, A. / Taylor, R. / Taylor, J. / Viner, R. / Silman, I. / Sussman, J.L. / Greenblatt, H.M. / Lewis, T.L.
External linksJ. Med. Chem. / PubMed:11563919
MethodsX-ray diffraction
Resolution2.5 Å
Structure data

PDB-1hbj:
X-ray Crystal structure of complex between Torpedo californica AChE and a reversible inhibitor, 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

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

ChemComp-FBQ:
1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

Source
  • torpedo californica (Pacific electric ray)
KeywordsHYDROLASE / SERINE HYDROLASE / CHOLINESTERASE / INSECTICIDE

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