Structure of PDB 6ukx Chain B Binding Site BS01

Receptor Information
>6ukx 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 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
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 R85 T110
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]