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Structure of PDB 6wh4 Chain A Binding Site BS01

Receptor Information
>6wh4 Chain A (length=378) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIAD
MLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAIS
LDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLSKVFK
EGSCLLADDNFVLIGSFVSFFIPATIMVITYFLTIKSLQKEAADLEDNWE
TLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKSPDSPEMKDFR
HGFDILVGQIDDALKLAKEAQAAAEQLKTTRNAYIQKYLTMQSISNEQKA
CKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYA
SSAVNPLVYTLFNKTYRSAFSRYIQCQY
Ligand information
Ligand ID89F
InChIInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1
InChIKeyRLJFTICUTYVZDG-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1
CACTVS 3.385CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c1
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC
OpenEye OEToolkits 2.0.6CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC
FormulaC20 H24 N2 S2
Name1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine;
Methiothepin;
Metitepine
ChEMBLCHEMBL428892
DrugBank
ZINCZINC000019362650
PDB chain6wh4 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6wh4 Structure of a Hallucinogen-Activated Gq-Coupled 5-HT 2A Serotonin Receptor
Resolution3.4 Å
Binding residue
(original residue number in PDB)		W151 D155 V156 S159 T160 I163 L229 V235 G238 W336 F340
Binding residue
(residue number reindexed from 1)		W81 D85 V86 S89 T90 I93 L156 V162 G165 W315 F319
Annotation score1
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
GO:0046872 metal ion 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
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6wh4, PDBe:6wh4, PDBj:6wh4
PDBsum6wh4
PubMed
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P28223|5HT2A_HUMAN 5-hydroxytryptamine receptor 2A (Gene Name=HTR2A)

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