Structure of PDB 6usf Chain D Binding Site BS01

Receptor Information
>6usf Chain D (length=464) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKN
QMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNAD
GDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFG
SWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIY
PDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCIS
VLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNV
HHRSPRTHTMPTWVRRVFLDIVPRLLLMADLEDNWETLNDNLKVIEKADN
AAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQI
DDALKLANEGKVKEAQAAAEQLKTTRNAYIQDWKYVAMVIDRIFLWMFII
VCLLGTVGLFLPPW
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)		Y100 W156 T157 C199 C200 Y204
Binding residue
(residue number reindexed from 1)		Y96 W152 T153 C195 C196 Y200
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
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0022848 acetylcholine-gated monoatomic cation-selective channel activity
GO:0046872 metal ion binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0022900 electron transport chain
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space
GO:0045211 postsynaptic membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6usf, PDBe:6usf, PDBj:6usf
PDBsum6usf
PubMed32221310
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P43681|ACHA4_HUMAN Neuronal acetylcholine receptor subunit alpha-4 (Gene Name=CHRNA4)

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