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Structure of PDB 8jt6 Chain R Binding Site BS04

Receptor Information
>8jt6 Chain R (length=278) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLM
VSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSIWHLCAIALDR
YWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWPDACTISKD
HGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKKNERNAEAKRKMAL
ARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINW
LGYSNSLLNPVIYAYFNKDFQNAFKKII
Ligand information
Ligand IDEZX
InChIInChI=1S/C23H24FN3O/c24-18-8-6-16(7-9-18)22(28)5-2-10-26-11-12-27-19(15-26)13-17-14-25-20-3-1-4-21(27)23(17)20/h1,3-4,6-9,14,19,25H,2,5,10-13,15H2/t19-/m1/s1
InChIKeyQNGJKKMQTDOCDJ-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)N4CCN(C[C@H]4Cc3c[nH]2)CCCC(=O)c5ccc(cc5)F
CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCN3[CH](C2)Cc4c[nH]c5cccc3c45
CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCN3[C@@H](C2)Cc4c[nH]c5cccc3c45
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)N4CCN(CC4Cc3c[nH]2)CCCC(=O)c5ccc(cc5)F
FormulaC23 H24 F N3 O
Name1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one
ChEMBL
DrugBank
ZINC
PDB chain8jt6 Chain R Residue 509 [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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PDB8jt6 Flexible Scaffold-based Cheminformatics Approach for Polypharmacological Drug Design
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A93 Y96 Q97 F112 D116 C120 S199 F361
Binding residue
(residue number reindexed from 1)		A59 Y62 Q63 F78 D82 C86 S157 F224
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:0046872 metal ion binding
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jt6, PDBe:8jt6, PDBj:8jt6
PDBsum8jt6
PubMed38552625
UniProtP08908|5HT1A_HUMAN 5-hydroxytryptamine receptor 1A (Gene Name=HTR1A);
P0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC)

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