Structure of PDB 6mx3 Chain B Binding Site BS02

Receptor Information
>6mx3 Chain B (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLP
LDCGVPDNLSMADPNIRFLDKLPQSNSIYELLENGQRAGTCVLEYATPLQ
TLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAPESQNNCRLIAYQE
PADDSSFSLSQEVLRHLRQE
Ligand information
Ligand IDK5P
InChIInChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1
InChIKeyVLZBEPGIJKIYGT-BJKOFHAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)N2C(C(c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)N2[C@@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC
ACDLabs 12.01c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
CACTVS 3.385COc1ccc(cc1)[CH]2[CH](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C
CACTVS 3.385COc1ccc(cc1)[C@@H]2[C@@H](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C
FormulaC27 H27 N O4
Name(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
ChEMBLCHEMBL4444823
DrugBank
ZINC
PDB chain6mx3 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6mx3 Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.
Resolution1.362 Å
Binding residue
(original residue number in PDB)		S162 T263 P264 Q266 T267
Binding residue
(residue number reindexed from 1)		S9 T97 P98 Q100 T101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.14,IC50=7300nM
BindingDB: IC50=7300nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0002218 activation of innate immune response
GO:0032481 positive regulation of type I interferon production

View graph for
Biological Process
External links
PDB RCSB:6mx3, PDBe:6mx3, PDBj:6mx3
PDBsum6mx3
PubMed30655953
UniProtQ86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

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