Structure of PDB 6uku Chain A Binding Site BS01

Receptor Information
>6uku Chain A (length=178) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLP
LDCGVPDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQR
AGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAP
ESQNNCRLIAYQESFSLSQEVLRHLRQE
Ligand information
Ligand IDQAV
InChIInChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySSYYPCWAUQMVJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(sc3cc4OC)C(CCC(O)=O)=O)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
CACTVS 3.385COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
FormulaC29 H28 O8 S2
Name4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
ChEMBL
DrugBank
ZINC
PDB chain6uku 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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PDB6uku An orally available non-nucleotide STING agonist with antitumor activity.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		Y167 R238 T263
Binding residue
(residue number reindexed from 1)		Y14 R85 T110
Annotation score1
Binding affinityMOAD: ic50=8nM
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:6uku, PDBe:6uku, PDBj:6uku
PDBsum6uku
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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