Structure of PDB 6qqp Chain D Binding Site BS02

Receptor Information
>6qqp Chain D (length=205) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDL
VYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVV
KFRER
Ligand information
Ligand IDJCW
InChIInChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/m0/s1
InChIKeyFQBYLVVJPBRDCG-OUCADQQQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
OpenEye OEToolkits 2.0.7c1cnc(cc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4
OpenEye OEToolkits 2.0.7c1cnc(cc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
CACTVS 3.385NC(=O)c1ccnc(c1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
FormulaC17 H17 F N4 O
Name2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6qqp Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6qqp Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y110 W164 Y205 C207 C208 E210 Y212
Binding residue
(residue number reindexed from 1)		Y91 W145 Y186 C188 C189 E191 Y193
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6qqp, PDBe:6qqp, PDBj:6qqp
PDBsum6qqp
PubMed
UniProtQ8WSF8

[Back to BioLiP]