Structure of PDB 8ik3 Chain C Binding Site BS01

Receptor Information
>8ik3 Chain C (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 D 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 T263
Binding residue
(residue number reindexed from 1)		Y153 Y157 R228 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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