Structure of PDB 8sj2 Chain A Binding Site BS05

Receptor Information

>8sj2 Chain A (length=355) Species: 10090 (Mus musculus)

GPDKLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQL
NTGSYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFNPLSHF
LEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLIRNP
EEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLVPKN
AKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECLKLM
KYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSCFDK
LLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERNNGF
PIFDK

Ligand information

• Ligand ID: DGT
• InChI: InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
• InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
• Formula: C10 H16 N5 O13 P3
• Name: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL477486
• DrugBank: DB02181
• ZINC: ZINC000008215755
• PDB chain: 8sj2 Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sj2 Structure of ternary complex of cGAS with dsDNA and bound ATP and 2'-dGTP
• Resolution: 2.23 Å
• Binding residue (original residue number in PDB): D213 G290 D307 I309 R364 S366 S368 C419
• Binding residue (residue number reindexed from 1): D68 G139 D156 I158 R213 S215 S217 C268
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 2.7.7.86: cyclic GMP-AMP synthase.

External links

• PDB: RCSB:8sj2, PDBe:8sj2, PDBj:8sj2
• PDBsum: 8sj2
• PubMed: 38740774
• UniProt: Q8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)