Structure of PDB 2xnt Chain J Binding Site BS01

Receptor Information

>2xnt Chain J (length=205) Species: 6500 (Aplysia californica)

QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER

Ligand information

• Ligand ID: VU2
• InChI: InChI=1S/C15H16ClNO/c16-14-8-6-12(7-9-14)11-18-15(10-17)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2/t15-/m1/s1
• InChIKey: KFVPLCBTGAXYHI-OAHLLOKOSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: c1ccc(cc1)[C@@H](CN)OCc2ccc(cc2)Cl
  ACDLabs 10.04: Clc1ccc(cc1)COC(c2ccccc2)CN
  CACTVS 3.352: NC[C@@H](OCc1ccc(Cl)cc1)c2ccccc2
  CACTVS 3.352: NC[CH](OCc1ccc(Cl)cc1)c2ccccc2
  OpenEye OEToolkits 1.6.1: c1ccc(cc1)C(CN)OCc2ccc(cc2)Cl
• Formula: C15 H16 Cl N O
• Name: (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE
• PDB chain: 2xnt Chain J Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2xnt Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
• Resolution: 3.21 Å
• Binding residue (original residue number in PDB): Y91 W145
• Binding residue (residue number reindexed from 1): Y91 W145
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004888 transmembrane signaling receptor activity
• GO:0005216 monoatomic ion channel activity
• GO:0005230 extracellular ligand-gated monoatomic ion channel activity

Biological Process

• GO:0006811 monoatomic ion transport
• GO:0034220 monoatomic ion transmembrane transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:2xnt, PDBe:2xnt, PDBj:2xnt
• PDBsum: 2xnt
• PubMed: 21920761
• UniProt: Q8WSF8