Structure of PDB 7buq Chain B Binding Site BS02

Receptor Information
>7buq Chain B (length=361) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDKLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLN
TGSYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRIPRGN
PLSHFLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTL
LIRNPEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFY
LVPKNAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKE
CLKLMKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLS
SCFDKLLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYE
RNNGFPIFDKL
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 chain7buq Chain B Residue 602 [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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PDB7buq Mn2+Directly Activates cGAS and Structural Analysis Suggests Mn2+Induces a Noncanonical Catalytic Synthesis of 2'3'-cGAMP.
Resolution3.091 Å
Binding residue
(original residue number in PDB)		M215 I309 R364 S366 C419 Y421
Binding residue
(residue number reindexed from 1)		M69 I163 R218 S220 C273 Y275
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003682 chromatin binding
GO:0003690 double-stranded DNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0005546 phosphatidylinositol-4,5-bisphosphate binding
GO:0008289 lipid binding
GO:0016779 nucleotidyltransferase activity
GO:0031491 nucleosome binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0061501 2',3'-cyclic GMP-AMP synthase activity
GO:0140693 molecular condensate scaffold activity
GO:0160004 poly-ADP-D-ribose modification-dependent protein binding
Biological Process
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:0002637 regulation of immunoglobulin production
GO:0002753 cytoplasmic pattern recognition receptor signaling pathway
GO:0006281 DNA repair
GO:0006974 DNA damage response
GO:0008340 determination of adult lifespan
GO:0019933 cAMP-mediated signaling
GO:0019934 cGMP-mediated signaling
GO:0032479 regulation of type I interferon production
GO:0032481 positive regulation of type I interferon production
GO:0038001 paracrine signaling
GO:0045087 innate immune response
GO:0045738 negative regulation of DNA repair
GO:0050776 regulation of immune response
GO:0050863 regulation of T cell activation
GO:0051607 defense response to virus
GO:0071360 cellular response to exogenous dsRNA
GO:0140896 cGAS/STING signaling pathway
GO:0160049 negative regulation of cGAS/STING signaling pathway
GO:2000042 negative regulation of double-strand break repair via homologous recombination
GO:2000774 positive regulation of cellular senescence
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016604 nuclear body
GO:0035861 site of double-strand break

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7buq, PDBe:7buq, PDBj:7buq
PDBsum7buq
PubMed32814054
UniProtQ8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)

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