Structure of PDB 6a94 Chain A Binding Site BS01

Receptor Information
>6a94 Chain A (length=370) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAI
ADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCA
ISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDD
SKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEAADL
EDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAGSGSGDILVGQID
DALKLANEGKVKEAQAAAEQLKTTINAYIQKYGQSISNEQKACKVLGIVF
FLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLV
YTLFNKTYRSAFSRYIQCQY
Ligand information
Ligand IDZOT
InChIInChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyHDOZVRUNCMBHFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)CCOC1=Cc2ccccc2Sc3c1cc(cc3)Cl
CACTVS 3.385CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
FormulaC18 H18 Cl N O S
Name2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine
ChEMBLCHEMBL285802
DrugBankDB09225
ZINCZINC000000002264
PDB chain6a94 Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a94 Structures of the 5-HT2Areceptor in complex with the antipsychotics risperidone and zotepine.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W151 D155 S159 L229 V235 G238 S242 W336 F339 F340
Binding residue
(residue number reindexed from 1)		W83 D87 S91 L161 V167 G170 S174 W307 F310 F311
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,Ki=40nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004993 G protein-coupled serotonin receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Cellular Component
External links
PDB RCSB:6a94, PDBe:6a94, PDBj:6a94
PDBsum6a94
PubMed30723326
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P28223|5HT2A_HUMAN 5-hydroxytryptamine receptor 2A (Gene Name=HTR2A)

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