Structure of PDB 6uky Chain A Binding Site BS01

Receptor Information
>6uky Chain A (length=172) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHAVSQRLYILLPLDCGVPD
NLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQRAGTCVLE
YATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADASQNNCRLI
AYQEPSSFSLSQEVLRHLRQEE
Ligand information
Ligand IDQBD
InChIInChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyFAUOOVCIHNKOFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O
ACDLabs 12.01OC(CCC(=O)c1sc2c(c1)cc(c(c2)CCCc4c3cc(C(CCC(=O)O)=O)sc3cc(c4)OC)OC)=O
FormulaC29 H28 O8 S2
Name4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6uky 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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PDB6uky An orally available non-nucleotide STING agonist with antitumor activity.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S162 Y163 Y167 R238 T263
Binding residue
(residue number reindexed from 1)		S9 Y10 Y14 R78 T103
Annotation score1
Binding affinityMOAD: ic50=10nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0031386 protein tag activity
GO:0042802 identical protein binding
GO:0044389 ubiquitin-like protein ligase binding
Biological Process
GO:0002218 activation of innate immune response
GO:0016925 protein sumoylation
GO:0032481 positive regulation of type I interferon production
Cellular Component
GO:0000794 condensed nuclear chromosome
GO:0005634 nucleus
GO:0005940 septin ring

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6uky, PDBe:6uky, PDBj:6uky
PDBsum6uky
PubMed32820094
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

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