Structure of PDB 8pjk Chain R Binding Site BS03

Receptor Information
>8pjk Chain R (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVT
DLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSIWHLCAIA
LDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRSDPDA
CTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKNERNA
EAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPT
LLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKII
Ligand information
Ligand IDZL9
InChIInChI=1S/C20H24N2O5/c1-24-18-5-2-3-6-19(18)26-12-10-21-9-4-11-25-15-7-8-17-16(13-15)22-20(23)14-27-17/h2-3,5-8,13,21H,4,9-12,14H2,1H3,(H,22,23)
InChIKeyJIDGHQZPZOREIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1OCCNCCCOc2ccc3c(c2)NC(=O)CO3
CACTVS 3.385COc1ccccc1OCCNCCCOc2ccc3OCC(=O)Nc3c2
FormulaC20 H24 N2 O5
Name6-[3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-4~{H}-1,4-benzoxazin-3-one
ChEMBL
DrugBank
ZINC
PDB chain8pjk Chain R Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pjk Discovery of a functionally selective serotonin 1A receptor agonist for the treatment of pain
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y96 Q97 D116 C120 F361 Y390
Binding residue
(residue number reindexed from 1)		Y65 Q66 D85 C89 F232 Y261
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001586 Gi/o-coupled serotonin receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0004993 G protein-coupled serotonin receptor activity
GO:0005515 protein binding
GO:0030594 neurotransmitter receptor activity
GO:0051378 serotonin binding
GO:0090722 receptor-receptor interaction
GO:0099589 serotonin receptor activity
Biological Process
GO:0001662 behavioral fear response
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007187 G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger
GO:0007198 adenylate cyclase-inhibiting serotonin receptor signaling pathway
GO:0007210 serotonin receptor signaling pathway
GO:0007214 gamma-aminobutyric acid signaling pathway
GO:0007268 chemical synaptic transmission
GO:0008284 positive regulation of cell population proliferation
GO:0014062 regulation of serotonin secretion
GO:0035640 exploration behavior
GO:0042053 regulation of dopamine metabolic process
GO:0042428 serotonin metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0030425 dendrite
GO:0042995 cell projection
GO:0045202 synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pjk, PDBe:8pjk, PDBj:8pjk
PDBsum8pjk
PubMed
UniProtP08908|5HT1A_HUMAN 5-hydroxytryptamine receptor 1A (Gene Name=HTR1A)

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