2XNU
Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors
Summary for 2XNU
| Entry DOI | 10.2210/pdb2xnu/pdb |
| Related | 2BR7 2BR8 2BYN 2BYP 2BYQ 2BYR 2BYS 2C9T 2UZ6 2W8E 2W8F 2W8G 2WN9 2WNC 2WNJ 2WNL 2WZY 2X00 2XNT 2XNV |
| Descriptor | SOLUBLE ACETYLCHOLINE RECEPTOR, 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE (3 entities in total) |
| Functional Keywords | receptor, choline-binding protein, in-silico screening, ligand-gated ion channels, electrophysiology, cys-loop receptors |
| Biological source | APLYSIA CALIFORNICA (CALIFORNIA SEA HARE) |
| Total number of polymer chains | 5 |
| Total formula weight | 133534.26 |
| Authors | Rucktooa, P.,Akdemir, A.,deEsch, I.,Sixma, T.K. (deposition date: 2010-08-06, release date: 2011-08-24, Last modification date: 2024-11-06) |
| Primary citation | Akdemir, A.,Rucktooa, P.,Jongejan, A.,Elk, R.V.,Bertrand, S.,Sixma, T.K.,Bertrand, D.,Smit, A.B.,Leurs, R.,De Graaf, C.,De Esch, I.J. Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors. Bioorg.Med.Chem., 19:6107-, 2011 Cited by PubMed Abstract: 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 α7 receptor. Two hit structures were cocrystallized with AChBP revealing intermolecular cation-π interactions with loop C but lacking intermolecular hydrogen bonding. The compounds act as competitive α7 receptor antagonists and as non-competitive α4β2 receptor inhibitors. These results underline the usability of AChBP in structure-based in silico screening strategies in finding novel scaffolds for the α7 receptor, but also illustrates some limitations of using AChBP as bait to find competitive α4β2 receptor ligands and α7 receptor agonists. PubMed: 21920761DOI: 10.1016/J.BMC.2011.08.028 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.55 Å) |
Structure validation
Download full validation report
