Structure of PDB 6qqp Chain D Binding Site BS01

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 C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y72 V125 M133 I135
Binding residue
(residue number reindexed from 1)		Y53 V106 M114 I116
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

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

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