Structure of PDB 8g2q Chain A Binding Site BS06

Receptor Information
>8g2q Chain A (length=356) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNT
GSYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKGNPLSHF
LEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLIRNP
EEISVNIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLVPKN
AKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECLKLM
KYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSCFDK
LLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERNNGF
PIFDKL
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[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=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain8g2q Chain A 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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PDB8g2q Structure of Ternary Complex of mouse cGAS with dsDNA and Bound GTP
Resolution2.37 Å
Binding residue
(original residue number in PDB)		G198 S199 D213 S368 E371 K402 S420 Y421
Binding residue
(residue number reindexed from 1)		G51 S52 D66 S217 E220 K251 S269 Y270
Annotation score4
External links
PDB RCSB:8g2q, PDBe:8g2q, PDBj:8g2q
PDBsum8g2q
PubMed
UniProtQ8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)

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