2xnu

Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors

spinqualitylabelsall models 2xnu, resolution 2.55Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 2xnu is a 5 chain structure with sequence from Aplca. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: VU3 Related: 2wn9, 2w8f, 2byp, 2c9t, 2byq, 2w8g, 2x00, 2uz6, 2wnl, 2br7, 2br8, 2byr, 2byn, 2bys, 2w8e, 2wnj, 2wzy, 2wnc, 2xnt, 2xnv Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Hierarchical in silico screening protocols against the agonist bound acetylcholine binding protein (AChBP) crystal structure were efficient in identifying novel chemotypes for AChBP and the human alpha7 receptor. Two hit structures were cocrystallized with AChBP revealing intermolecular cation-pi interactions with loop C but lacking intermolecular hydrogen bonding. The compounds act as competitive alpha7 receptor antagonists and as non-competitive alpha4beta2 receptor inhibitors. These results underline the usability of AChBP in structure-based in silico screening strategies in finding novel scaffolds for the alpha7 receptor, but also illustrates some limitations of using AChBP as bait to find competitive alpha4beta2 receptor ligands and alpha7 receptor agonists. Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors.,Akdemir A, Rucktooa P, Jongejan A, Elk R, Bertrand S, Sixma TK, Bertrand D, Smit AB, Leurs R, de Graaf C, de Esch IJ Bioorg Med Chem. 2011 Oct 15;19(20):6107-19. Epub 2011 Aug 27. PMID:21920761 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Acetylcholine binding protein

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