Structure of PDB 6ukx Chain A Binding Site BS01

Receptor Information
>6ukx Chain A (length=174) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNRGAVSQRLYILLPLDC
GVPDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQRAGT
CVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAPESQ
NNCRLIAYQEFSLSQEVLRHLRQE
Ligand information
Ligand IDQBA
InChIInChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyHFISEICXICVHGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2cc(sc2cc1OCCCOc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O)C(=O)CCC(=O)O
ACDLabs 12.01O=C(O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O)=O)c4)OC
FormulaC29 H28 O10 S2
Name4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
ChEMBL
DrugBank
ZINC
PDB chain6ukx 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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PDB6ukx An orally available non-nucleotide STING agonist with antitumor activity.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		S162 Y163 Y167 R238 T263
Binding residue
(residue number reindexed from 1)		S9 Y10 Y14 R82 T107
Annotation score1
Binding affinityMOAD: ic50=17nM
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:6ukx, PDBe:6ukx, PDBj:6ukx
PDBsum6ukx
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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