Structure of PDB 4lol Chain A Binding Site BS01

Receptor Information
>4lol Chain A (length=178) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAHGLAWSYYIGYLRLILPGLQARIRMFNQLHNNMLSGAGSRRLYILFPL
DGVPDNLSVVDPNIRFRDMLPQQNIDRAGIKNRVYSNSVYEILENGQPAG
VCILEYATPLQTLFAMSQDAKAGFSREDRLEQAKLFCRTLEEILEDVPES
RNNCRLIVYQEPTDSFSLSQEVLRHIRQ
Ligand information
Ligand ID1YE
InChIInChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyXGOYIMQSIKSOBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
ACDLabs 12.01O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O
FormulaC17 H14 O4
Name(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
ChEMBLCHEMBL71263
DrugBankDB06235
ZINCZINC000003777432
PDB chain4lol 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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PDB4lol Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		S161 G165 R237
Binding residue
(residue number reindexed from 1)		S8 G12 R83
Annotation score1
Binding affinityMOAD: Kd=0.49uM
BindingDB: Kd=130nM
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:4lol, PDBe:4lol, PDBj:4lol
PDBsum4lol
PubMed23910378
UniProtQ3TBT3|STING_MOUSE Stimulator of interferon genes protein (Gene Name=Sting1)

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