Structure of PDB 8dwh Chain R Binding Site BS01

Receptor Information
>8dwh Chain R (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQTLSLTVLTCIVSLVGLTGNAVVLWLLGCRMRRNAFSIYILNLAAADFL
FLSGRLIYSLLSFISIPHTISKILYPVMMFSYFAGLSFLSAVSTERCLSV
LWPIWYRCHRPTHLSAVVCVLLWALSLLRSILEWMLCGFLFSGADSAWCQ
TSDFITVAWLIFLCVVLCGSSLVLLIRILCLTRLYVTILLTVLVFLLCGL
PFGIQFFLFLWIHVDREVLFCHVHLVSIFLSALNSSANPIIYFFVGSF
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 chain8dwh Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dwh Ligand recognition and allosteric modulation of the human MRGPRX1 receptor.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		Y99 E157 C161 C173
Binding residue
(residue number reindexed from 1)		Y75 E133 C137 C149
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled receptor activity
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:1902349 response to chloroquine
Cellular Component
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8dwh, PDBe:8dwh, PDBj:8dwh
PDBsum8dwh
PubMed36302898
UniProtQ96LB2|MRGX1_HUMAN Mas-related G-protein coupled receptor member X1 (Gene Name=MRGPRX1)

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