Structure of PDB 8x63 Chain B Binding Site BS01

Receptor Information
>8x63 Chain B (length=270) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVAD
LIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVFILCI
DRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQVR
REDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVKRQLNRER
KAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINS
TLNPLIYPLCNENFKKTFKR
Ligand information
Ligand IDY5E
InChIInChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
InChIKeyYECBIJXISLIIDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
OpenEye OEToolkits 2.0.7CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2
FormulaC17 H23 N3 O
Namemepyramine;
~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine
ChEMBL
DrugBank
ZINC
PDB chain8x63 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8x63 Molecular mechanism of antihistamines recognition and regulation of the histamine H 1 receptor.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D107 Y108 S111 I115 A195 N198 W428 Y431 F432 F435
Binding residue
(residue number reindexed from 1)		D84 Y85 S88 I92 A170 N173 W217 Y220 F221 F224
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004969 histamine receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
GO:0043114 regulation of vascular permeability
GO:0045907 positive regulation of vasoconstriction
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Biological Process
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Cellular Component
External links
PDB RCSB:8x63, PDBe:8x63, PDBj:8x63
PDBsum8x63
PubMed38167898
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P35367|HRH1_HUMAN Histamine H1 receptor (Gene Name=HRH1)

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