Structure of PDB 7vv6 Chain R Binding Site BS02

Receptor Information
>7vv6 Chain R (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQALLLLCGKETLIPVFLILFIALVGLVGNGFVLWLLGFRMRRNAFSVYV
LSLAGADFLFLCFQIINCLVYLSNFFCSISINFPSFFTTVMTCAYLAGLS
MLSTVSTERCLSVLWPIWYRCRRPRHLSAVVCVLLWALSLLLSILEGKFC
GFLFSDGDSGWCQTFDFITAAWLIFLFMVLCGSSLALLVRILCGSRGLPL
TRLYLTILLTVLVFLLCGLPFGIQWFLILWIWKDSDVLFCHIHPVSVVLS
SLNSSANPIIYFFVGSFRKQW
Ligand information
Ligand ID6IB
InChIInChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3
InChIKeyDXEVTBAWIGXNAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNCCc1ccc(c(c1)Cc2cc(cc(c2OC)Cc3cc(ccc3OC)CCNC)CCNC)OC
CACTVS 3.385CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
FormulaC32 H45 N3 O3
Name2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
ChEMBL
DrugBank
ZINC
PDB chain7vv6 Chain R Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vv6 Structure, function and pharmacology of human itch receptor complexes.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L22 S177 D184 W243 W248 S253
Binding residue
(residue number reindexed from 1)		L4 S159 D166 W225 W230 S235
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0042923 neuropeptide binding
GO:1990595 mast cell secretagogue receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0019233 sensory perception of pain
GO:0030431 sleep
GO:0032467 positive regulation of cytokinesis
GO:0043303 mast cell degranulation
GO:0045576 mast cell activation
Cellular Component
GO:0005886 plasma membrane
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:7vv6, PDBe:7vv6, PDBj:7vv6
PDBsum7vv6
PubMed34789875
UniProtQ96LB1|MRGX2_HUMAN Mas-related G-protein coupled receptor member X2 (Gene Name=MRGPRX2)

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