Structure of PDB 8skt Chain C Binding Site BS04

Receptor Information
>8skt Chain C (length=337) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQSEFKGVEQLNTGSY
YEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFPLSHFVLSATK
MLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLIRNPEEISVDIILA
LESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLVPKQGETWRLSFSH
TEKYILNNHGIEKTCCESSGAKCCRKECLKLMKYLLEQLKKEFQELDAFC
SYHVKTAIFHMWTQDPQDSQWDPRNLSSCFDKLLAFFLECLRTEKLDHYF
IPKFNLFSQELIDRKSKEFLSKKIEYERNNGFPIFDK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8skt Chain C 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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PDB8skt Structure of ternary complex of mouse cGAS with dsDNA and bound ATP with 5 mM Mn2+
Resolution2.69 Å
Binding residue
(original residue number in PDB)		G198 S199 E211 D213 R364 S368 E371 K402 S420 Y421 K424
Binding residue
(residue number reindexed from 1)		G48 S49 E61 D63 R195 S199 E202 K233 S251 Y252 K255
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:8skt, PDBe:8skt, PDBj:8skt
PDBsum8skt
PubMed38740774
UniProtQ8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)

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