Structure of PDB 8sj2 Chain C Binding Site BS05

Receptor Information
>8sj2 Chain C (length=343) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNTG
SYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFPLSHFEVLS
ATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLIRNPEEISVDI
ILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLVPKNAKQGETW
RLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECLKLMKYLLEQLKKEFQ
ELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSCFDKLLAFFLECLRTE
KLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERNNGFPIFDK
Ligand information
Ligand IDDGT
InChIInChI=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
InChIKeyHAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341NC1=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 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.5.0c1nc2c(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
FormulaC10 H16 N5 O13 P3
Name2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL477486
DrugBankDB02181
ZINCZINC000008215755
PDB chain8sj2 Chain C 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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PDB8sj2 Structure of ternary complex of cGAS with dsDNA and bound ATP and 2'-dGTP
Resolution2.23 Å
Binding residue
(original residue number in PDB)		S291 P292 I309 R364 S366 S368
Binding residue
(residue number reindexed from 1)		S133 P134 I151 R201 S203 S205
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:8sj2, PDBe:8sj2, PDBj:8sj2
PDBsum8sj2
PubMed38740774
UniProtQ8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)

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