Structure of PDB 6mxe Chain B Binding Site BS02

Receptor Information
>6mxe Chain B (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLP
LDCGVPDNLSMADPNIRFLDKLPQSNSIYELLENGQRAGTCVLEYATPLQ
TLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAPESQNNCRLIAYQE
PADDSSFSLSQEVLRHLRQ
Ligand information
Ligand IDK5S
InChIInChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
InChIKeyJAIAHSWXASHNQH-CCLHPLFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5
CACTVS 3.385CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
ACDLabs 12.01Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5
CACTVS 3.385CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
FormulaC29 H27 Cl F N O5
Name[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
ChEMBLCHEMBL4557373
DrugBank
ZINC
PDB chain6mxe Chain B Residue 402 [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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PDB6mxe Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		L159 S162 T263 P264 Q266 T267
Binding residue
(residue number reindexed from 1)		L6 S9 T97 P98 Q100 T101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.26,Kd=55uM
BindingDB: IC50=68nM,EC50=>30000nM
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:6mxe, PDBe:6mxe, PDBj:6mxe
PDBsum6mxe
PubMed30655953
UniProtQ86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

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