Structure of PDB 8hj5 Chain F Binding Site BS01

Receptor Information
>8hj5 Chain F (length=252) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTLSLTVLTCIVSLVGLTGNAVVLWLLGCRMRRNAFSIYILNLAAADFLF
LSGRLIYSLLSFISPHTISKILYPVMMFSYFAGLSFLSAVSTERCLSVLW
PIWYRCHRPTHLSAVVCVLLWALSLLRSILEWMLCGFLFSGADSAWCQTS
DFITVAWLIFLCVVLCGSSLVLLIRILCGSRKIPLTRLYVTILLTVLVFL
LCGLPFGIQFFLFLWIHVDREVLFCHVHLVSIFLSALNSSANPIIYFFVG
SF
Ligand information
Ligand IDU2U
InChIInChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
InChIKeyBWEJNHRMGZUMNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1[S](=O)(=O)Nc2ccc(C)cc2Oc3ccc4c(N)nccc4c3
ACDLabs 12.01COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cc2ccnc(N)c2cc1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Oc2ccc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC
FormulaC23 H21 N3 O4 S
NameN-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
ChEMBLCHEMBL4460098
DrugBank
ZINC
PDB chain8hj5 Chain F Residue 501 [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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PDB8hj5 Cryo-EM structure of Gq-coupled MRGPRX1 bound with Compound-16
Resolution3.0 Å
Binding residue
(original residue number in PDB)		K96 Y99 E157 W158 C173 D177 L240
Binding residue
(residue number reindexed from 1)		K70 Y73 E131 W132 C147 D151 L214
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006953 acute-phase response
GO:0007165 signal transduction
GO:0007166 cell surface receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
GO:1902349 response to chloroquine
Cellular Component
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hj5, PDBe:8hj5, PDBj:8hj5
PDBsum8hj5
PubMed37347749
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q96LB2|MRGX1_HUMAN Mas-related G-protein coupled receptor member X1 (Gene Name=MRGPRX1)

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