Structure of PDB 8pjk Chain R Binding Site BS02

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 IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain8pjk Chain R Residue 502 [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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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)		Y35 L43 L46 Q97 A383 I384 W387 S391
Binding residue
(residue number reindexed from 1)		Y4 L12 L15 Q66 A254 I255 W258 S262
Annotation score4
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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