Structure of PDB 8x5y Chain B Binding Site BS01

Receptor Information
>8x5y Chain B (length=274) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTMASPQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSL
SVADLIVGAVVMPMNILYLLMSKWSLGRPLCLFWLSMDYVASTASIFSVF
ILCIDRYRSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFM
QQVRREDKCETDFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVKRQL
NRERKAAKQLGFIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLG
YINSTLNPLIYPLCNENFKKTFKR
Ligand information
Ligand IDXB7
InChIInChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
InChIKeyGXDALQBWZGODGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(cc5)F
ACDLabs 12.01COc1ccc(cc1)CCN2CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F
FormulaC28 H31 F N4 O
Name1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
ChEMBLCHEMBL296419
DrugBankDB00637
ZINCZINC000000601274
PDB chain8x5y 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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PDB8x5y Molecular mechanism of antihistamines recognition and regulation of the histamine H 1 receptor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		N84 Y87 L88 W103 D107 Y108 S111 T112 W158 T194 A195 N198 W428 Y431 F432 F435 M451 I454
Binding residue
(residue number reindexed from 1)		N65 Y68 L69 W84 D88 Y89 S92 T93 W139 T173 A174 N177 W221 Y224 F225 F228 M244 I247
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8x5y, PDBe:8x5y, PDBj:8x5y
PDBsum8x5y
PubMed38167898
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P35367|HRH1_HUMAN Histamine H1 receptor (Gene Name=HRH1)

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