Structure of PDB 6ul0 Chain A Binding Site BS01

Receptor Information
>6ul0 Chain A (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
ESQNNCRLIAYQEPFSLSQEVLRHLRQ
Ligand information
Ligand IDQBJ
InChIInChI=1S/C29H26O9S2/c1-36-21-14-24-17(12-26(39-24)19(30)5-7-28(32)33)10-16(21)4-3-9-38-23-11-18-13-27(20(31)6-8-29(34)35)40-25(18)15-22(23)37-2/h3-4,10-15H,5-9H2,1-2H3,(H,32,33)(H,34,35)/b4-3-
InChIKeyUVEPEZVZXOBRFP-ARJAWSKDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1/C=C\COc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
CACTVS 3.385COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1C=CCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
ACDLabs 12.01OC(CCC(=O)c1sc2c(c1)cc(c(c2)OC)OC[C@H]=[C@H]c4cc3cc(C(CCC(=O)O)=O)sc3cc4OC)=O
CACTVS 3.385COc1cc2sc(cc2cc1OCC=Cc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
FormulaC29 H26 O9 S2
Name4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6ul0 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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PDB6ul0 An orally available non-nucleotide STING agonist with antitumor activity.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		S162 Y163 G166 Y167 R238 T263
Binding residue
(residue number reindexed from 1)		S9 Y10 G13 Y14 R85 T110
Annotation score1
Binding affinityMOAD: ic50=16nM
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:6ul0, PDBe:6ul0, PDBj:6ul0
PDBsum6ul0
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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