Structure of PDB 7ran Chain A Binding Site BS01

Receptor Information
>7ran Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVM
PVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQ
NPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCL
LADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATQSISNEQKACKV
LGIVFFLFVVMWCPFFITNIMAVICNEDVIGALLNVFVWIGYLSSAVNPL
VYTLFNKTYRSAFSRYIQC
Ligand information
Ligand ID3IQ
InChIInChI=1S/C13H15N3/c1-9-5-10(7-14-6-9)12-8-16-13-11(12)3-2-4-15-13/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)/p+1/t9-/m1/s1
InChIKeyHNDPIXZRQWKEFZ-SECBINFHSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3
CACTVS 3.385C[CH]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23
OpenEye OEToolkits 2.0.7C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3
CACTVS 3.385C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23
ACDLabs 12.01CC1C=C(C[NH2+]C1)c1c[NH]c2ncccc21
FormulaC13 H16 N3
Name(3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium
ChEMBL
DrugBank
ZINC
PDB chain7ran Chain A Residue 501 [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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PDB7ran Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity.
Resolution3.45 Å
Binding residue
(original residue number in PDB)		D155 F339 F340
Binding residue
(residue number reindexed from 1)		D77 F215 F216
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
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0005886 plasma membrane
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:7ran, PDBe:7ran, PDBj:7ran
PDBsum7ran
PubMed36171289
UniProtP28223|5HT2A_HUMAN 5-hydroxytryptamine receptor 2A (Gene Name=HTR2A)

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