Structure of PDB 6qkk Chain F Binding Site BS01

Receptor Information
>6qkk Chain F (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 IDH92
InChIInChI=1S/C18H18FN3O/c19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13/h1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23)/t13-,14+,16+/m0/s1
InChIKeyQGEMISSKSNIODJ-SQWLQELKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(cnc2F)C3CC4CCC3N4)C(=O)N
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4)C(=O)N
CACTVS 3.385NC(=O)c1ccc(cc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
CACTVS 3.385NC(=O)c1ccc(cc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
FormulaC18 H18 F N3 O
Name4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6qkk Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qkk Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y110 W164 Y205 C207 C208 Y212
Binding residue
(residue number reindexed from 1)		Y91 W145 Y186 C188 C189 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qkk, PDBe:6qkk, PDBj:6qkk
PDBsum6qkk
PubMed
UniProtQ8WSF8

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