Structure of PDB 8ik3 Chain F Binding Site BS01

Receptor Information
>8ik3 Chain F (length=326) Species: 9606,208964 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLHPSIPCPRGHGAQKAALVLLSACLVTLWGLGEPPEHTLRYLVLHLAS
LQLGLLLNGVCSLAEELRHIHSRYRGSYWRTVRACLGCPLRRGALLLLSI
YFYYSPFTWMLALLGLSQALNILLGLKGLAPAEISAVCEKGNFNVAHGLA
WSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPD
NLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLE
YATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCR
LIAYQEPADDSSFSLSQEVLRHLRQE
Ligand information
Ligand ID1SY
InChIInChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyXRILCFTWUCUKJR-INFSMZHSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C7N=C(N)Nc1c7ncn1C5OC6COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O
CACTVS 3.370NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)ncnc67)c2N1
CACTVS 3.370NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6NC(=NC7=O)N)O)O)O)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6NC(=NC7=O)N)O)O)O)N
FormulaC20 H24 N10 O13 P2
NamecGAMP;
2',3' cGAMP;
c-GMP-AMP;
c[G(2',5')pA(3',5')p]
ChEMBLCHEMBL4465054
DrugBank
ZINCZINC000096095421
PDB chain8ik3 Chain F Residue 601 [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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PDB8ik3 The mechanism of STING autoinhibition and activation
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y163 Y167 R238 Y240 T263
Binding residue
(residue number reindexed from 1)		Y153 Y157 R228 Y230 T253
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005515 protein binding
GO:0015252 proton channel activity
GO:0019901 protein kinase binding
GO:0031625 ubiquitin protein ligase binding
GO:0035438 cyclic-di-GMP binding
GO:0035591 signaling adaptor activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0061507 2',3'-cyclic GMP-AMP binding
GO:0061629 RNA polymerase II-specific DNA-binding transcription factor binding
Biological Process
GO:0000045 autophagosome assembly
GO:0002218 activation of innate immune response
GO:0002221 pattern recognition receptor signaling pathway
GO:0002230 positive regulation of defense response to virus by host
GO:0002753 cytoplasmic pattern recognition receptor signaling pathway
GO:0006914 autophagy
GO:0010468 regulation of gene expression
GO:0016239 positive regulation of macroautophagy
GO:0032092 positive regulation of protein binding
GO:0032481 positive regulation of type I interferon production
GO:0032728 positive regulation of interferon-beta production
GO:0034220 monoatomic ion transmembrane transport
GO:0035458 cellular response to interferon-beta
GO:0045087 innate immune response
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0050727 regulation of inflammatory response
GO:0051091 positive regulation of DNA-binding transcription factor activity
GO:0051259 protein complex oligomerization
GO:0051607 defense response to virus
GO:0060340 positive regulation of type I interferon-mediated signaling pathway
GO:0061709 reticulophagy
GO:0070972 protein localization to endoplasmic reticulum
GO:0071360 cellular response to exogenous dsRNA
GO:0071407 cellular response to organic cyclic compound
GO:0140374 antiviral innate immune response
GO:0140896 cGAS/STING signaling pathway
GO:1902600 proton transmembrane transport
Cellular Component
GO:0000139 Golgi membrane
GO:0000421 autophagosome membrane
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005768 endosome
GO:0005776 autophagosome
GO:0005777 peroxisome
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0030659 cytoplasmic vesicle membrane
GO:0030667 secretory granule membrane
GO:0031410 cytoplasmic vesicle
GO:0033116 endoplasmic reticulum-Golgi intermediate compartment membrane
GO:0048471 perinuclear region of cytoplasm
GO:1902554 serine/threonine protein kinase complex
GO:1990231 STING complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ik3, PDBe:8ik3, PDBj:8ik3
PDBsum8ik3
PubMed37086726
UniProtQ86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1);
Q9HYC4

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