Structure of PDB 8pjk Chain R Binding Site BS01

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 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		K345 G348 L356
Binding residue
(residue number reindexed from 1)		K216 G219 L227
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

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

[Back to BioLiP]