Structure of PDB 4jc5 Chain A Binding Site BS01

Receptor Information
>4jc5 Chain A (length=187) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLNVAHGLAWSYYIGYLRLILPGLQARIRMFNQLHNNMLSGAGSRRLYIL
FPLDCGVPDNLSVVDPNIRFRDMLPQQNIDRAGIKNRVYSNSVYEILENG
QPAGVCILEYATPLQTLFAMSQDAKAGFSREDRLEQAKLFCRTLEEILED
VPESRNNCRLIVYQEPTDGNSFSLSQEVLRHIRQEEK
Ligand information
Ligand ID1K5
InChIInChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)
InChIKeyUOMKBIIXHQIERR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CN1c2ccccc2C(=O)c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)c3ccccc3N2CC(=O)O
ACDLabs 12.01O=C(O)CN3c1ccccc1C(=O)c2c3cccc2
FormulaC15 H11 N O3
Name(9-oxoacridin-10(9H)-yl)acetic acid
ChEMBLCHEMBL1569545
DrugBankDB13674
ZINCZINC000003878688
PDB chain4jc5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jc5 Species-specific detection of the antiviral small-molecule compound CMA by STING.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		S161 Y162 T262 P263 Q265 T266
Binding residue
(residue number reindexed from 1)		S11 Y12 T112 P113 Q115 T116
Annotation score1
Binding affinityBindingDB: Kd=3300nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0002218 activation of innate immune response
GO:0032481 positive regulation of type I interferon production

View graph for
Biological Process
External links
PDB RCSB:4jc5, PDBe:4jc5, PDBj:4jc5
PDBsum4jc5
PubMed23604073
UniProtQ3TBT3|STING_MOUSE Stimulator of interferon genes protein (Gene Name=Sting1)

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