Structure of PDB 8fyl Chain R Binding Site BS02

Receptor Information
>8fyl Chain R (length=286) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLM
VSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSIWHLCAIALDR
YWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDP
DACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKKNERNA
EAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPT
LLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKII
Ligand information
Ligand IDYG7
InChIInChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
InChIKeySGEGOXDYSFKCPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc4cc3)C(N)=O)c2c1
CACTVS 3.385NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N
FormulaC26 H27 N5 O2
Name5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide
ChEMBLCHEMBL439849
DrugBankDB06684
ZINCZINC000001542113
PDB chain8fyl 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

[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]
PDB8fyl Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		Y96 Q97 D116 V117 T121 S199 F361 F362 N386 Y390
Binding residue
(residue number reindexed from 1)		Y62 Q63 D82 V83 T87 S165 F232 F233 N257 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:0005506 iron ion binding
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0020037 heme 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:0019229 regulation of vasoconstriction
GO:0022900 electron transport chain
GO:0035640 exploration behavior
GO:0042053 regulation of dopamine metabolic process
GO:0042428 serotonin metabolic process
GO:0046883 regulation of hormone secretion
GO:0050795 regulation of behavior
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030425 dendrite
GO:0042597 periplasmic space
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:8fyl, PDBe:8fyl, PDBj:8fyl
PDBsum8fyl
PubMed38720072
UniProtP08908|5HT1A_HUMAN 5-hydroxytryptamine receptor 1A (Gene Name=HTR1A);
P0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC)

[Back to BioLiP]