Structure of PDB 6usf Chain E Binding Site BS01

Receptor Information
>6usf Chain E (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTEERLVEHLLDPSRYNKLIRPATNGSELVTVQLMVSLAQLISVHEREQI
MTTNVWLTQEWEDYRLTWKPEEFDNMKKVRLPSKHIWLPDVVLYNNADGM
YEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSW
TYDRTEIDLVLKSEVASLDDFTPSGEWDIVALPGRRNENPDDSTYVDITY
DFIIRRKPLFYTINLIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLAL
TVFLLLISKIVPPTSLDVPLVGKYLMFTMVLVTFSIVTSVCVLNVHHRSP
TTHTMAPWVKVVFLEKLPALLFMQSVSEDWKYVAMVIDRLFLWIFVFVCV
FGTIGMF
Ligand information
Ligand IDQMR
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
InChIKeyJQSHBVHOMNKWFT-DTORHVGOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc2cc3c(cc2n1)C4CC3CNC4
ACDLabs 12.01n1c2cc3c(cc2ncc1)C4CNCC3C4
CACTVS 3.370C1NC[CH]2C[CH]1c3cc4nccnc4cc23
CACTVS 3.370C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc23
OpenEye OEToolkits 1.7.6c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4
FormulaC13 H13 N3
NameVARENICLINE
ChEMBLCHEMBL1076903
DrugBank
ZINCZINC000001481833
PDB chain6usf Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6usf Synthetic antibodies against BRIL as universal fiducial marks for single-particle cryoEM structure determination of membrane proteins.
Resolution3.87 Å
Binding residue
(original residue number in PDB)		V111 L121
Binding residue
(residue number reindexed from 1)		V110 L120
Annotation score1
Binding affinityBindingDB: Ki=0.480nM
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
GO:0022848 acetylcholine-gated monoatomic cation-selective channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0045211 postsynaptic membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6usf, PDBe:6usf, PDBj:6usf
PDBsum6usf
PubMed32221310
UniProtP17787|ACHB2_HUMAN Neuronal acetylcholine receptor subunit beta-2 (Gene Name=CHRNB2)

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