Structure of PDB 4qxp Chain A Binding Site BS01

Receptor Information
>4qxp Chain A (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLP
LDCGVPDNLSMADPNIRFLDKLPQQTIDRAGIKDRVYSNSIYELLENGQR
AGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAP
ESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQ
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 chain4qxp 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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PDB4qxp Binding-Pocket and Lid-Region Substitutions Render Human STING Sensitive to the Species-Specific Drug DMXAA.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		S162 Y163 Y167 T263 T267
Binding residue
(residue number reindexed from 1)		S9 Y10 Y14 T110 T114
Annotation score1
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:4qxp, PDBe:4qxp, PDBj:4qxp
PDBsum4qxp
PubMed25199835
UniProtQ86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

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