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TitleUse of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 2372-, Year 2009
Publish dateJan 16, 2009 (structure data deposition date)
AuthorsUlens, C. / Akdemir, A. / Jongejan, A. / Van Elk, R. / Bertrand, S. / Perrakis, A. / Leurs, R. / Smit, A.B. / Sixma, T.K. / Bertrand, D. / De Esch, I.J.
External linksJ. Med. Chem. / PubMed:19331415
MethodsX-ray diffraction
Resolution1.895 - 2.7 Å
Structure data

PDB-2w8f:
Aplysia californica AChBP bound to in silico compound 31
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-2w8g:
Aplysia californica AChBP bound to in silico compound 35
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-2y7y:
APLYSIA CALIFORNICA ACHBP IN APO STATE
Method: X-RAY DIFFRACTION / Resolution: 1.895 Å

Chemicals

ChemComp-BS1:
(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

ChemComp-HOH:
WATER

ChemComp-BS2:
(3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE

Source
  • aplysia californica (California sea hare)
KeywordsRECEPTOR / ACETYLCHOLINE RECEPTOR INHIBITOR / ACETYLCHOLINE BINDING PROTEIN / POSTSYNAPTIC NEUROTOXIN / NICOTINIC ACETYLCHOLINE RECEPTOR-TOXIN COMPLEX / NEUROTOXIN / TOXIN / AMIDATION / CONOTOXIN / SECRETED / CLEAVAGE ON PAIR OF BASIC RESIDUES / CONFORMATIONAL FLEXIBILITY

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