Structure of PDB 8x64 Chain B Binding Site BS01

Receptor Information
>8x64 Chain B (length=263) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQLMPLVVVLSTICLVTVGLNLLVLYAVRSERKLHTVGNLYIVSLSVADL
IVGAVVMPMNILYLLMSKLGRPLCLFWLSMDYVASTASIFSVFILCIDRY
RSVQQPLRYLKYRTKTRASATILGAWFLSFLWVIPILGWNHFMQQDKCET
DFYDVTWFKVMTAIINFYLPTLLMLWFYAKIYKAVKRQLNRERKAAKQLG
FIMAAFILCWIPYFIFFMVIAFCKNCCNEHLHMFTIWLGYINSTLNPLIY
PLCNENFKKTFKR
Ligand information
Ligand IDY5R
InChIInChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
InChIKeyJAUOIFJMECXRGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl
CACTVS 3.385Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1
FormulaC19 H19 Cl N2
Namedesloratadine;
13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
ChEMBL
DrugBank
ZINC
PDB chain8x64 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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PDB8x64 Molecular mechanism of antihistamines recognition and regulation of the histamine H 1 receptor.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		D107 Y108 W428 Y431 F432 F435
Binding residue
(residue number reindexed from 1)		D81 Y82 W210 Y213 F214 F217
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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Cellular Component
External links
PDB RCSB:8x64, PDBe:8x64, PDBj:8x64
PDBsum8x64
PubMed38167898
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P35367|HRH1_HUMAN Histamine H1 receptor (Gene Name=HRH1)

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