Structure of PDB 4lol Chain A Binding Site BS02

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 402 [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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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 Y162 Y166 T262 P263 Q265 T266
Binding residue
(residue number reindexed from 1)		S8 Y9 Y13 T108 P109 Q111 T112
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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