Structure of PDB 6ukv Chain B Binding Site BS02

Receptor Information
>6ukv Chain B (length=177) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLP
LDCGVPDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQR
AGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAP
ESQNNCRLIAYQEFSLSQEVLRHLRQE
Ligand information
Ligand IDQB1
InChIInChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)41-25(16)15-23(20)39-9-3-8-38-22-11-17-13-27(19(31)5-7-29(34)35)40-24(17)14-21(22)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyMOWNOLNTSQPEPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2cc(sc2cc1OCCCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)C(=O)CCC(=O)O
CACTVS 3.385COc1cc2sc(cc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
ACDLabs 12.01O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3c4)OC
FormulaC29 H28 O10 S2
Name4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6ukv Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ukv An orally available non-nucleotide STING agonist with antitumor activity.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		S162 G166 Y167 R238 T263 P264
Binding residue
(residue number reindexed from 1)		S9 G13 Y14 R85 T110 P111
Annotation score1
Binding affinityMOAD: ic50=1.5nM
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:6ukv, PDBe:6ukv, PDBj:6ukv
PDBsum6ukv
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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