Structure of PDB 8sj0 Chain A Binding Site BS05

Receptor Information

>8sj0 Chain A (length=356) Species: 10090 (Mus musculus)

DKLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNT
GSYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRINPLSH
FLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLIRN
PEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLVPK
NAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECLKL
MKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSCFD
KLLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERNNG
FPIFDK

Ligand information

• Ligand ID: DTP
• InChI: InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
• InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[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(n2cnc1c(ncnc12)N)CC3O
• Formula: C10 H16 N5 O12 P3
• Name: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
• ChEMBL: CHEMBL335538
• DrugBank: DB03222
• ZINC: ZINC000008215662
• PDB chain: 8sj0 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sj0 Structure of ternary complex of cGAS with dsDNA and bound 2'-dATP
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): G198 S199 E211 D213 K402 C419 S420 Y421
• Binding residue (residue number reindexed from 1): G51 S52 E64 D66 K252 C269 S270 Y271
• Annotation score: 3

Enzymatic activity

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

External links

• PDB: RCSB:8sj0, PDBe:8sj0, PDBj:8sj0
• PDBsum: 8sj0
• PubMed: 38740774
• UniProt: Q8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)