Structure of PDB 4qxr Chain A Binding Site BS01

Receptor Information
>4qxr 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]
SVAHGLAWAYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLP
LDCGVPDNLSMADPNIRFLDKLPQQTIDRAGIKDRVYSNSIYELLENGQR
AGTCVLEYATPLITLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAP
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 chain4qxr 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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PDB4qxr Binding-Pocket and Lid-Region Substitutions Render Human STING Sensitive to the Species-Specific Drug DMXAA.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		A162 Y167 T263 P264 T267
Binding residue
(residue number reindexed from 1)		A9 Y14 T110 P111 T114
Annotation score1
Binding affinityMOAD: Kd=0.99uM
PDBbind-CN: -logKd/Ki=6.00,Kd=0.99uM
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:4qxr, PDBe:4qxr, PDBj:4qxr
PDBsum4qxr
PubMed25199835
UniProtQ86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

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