Structure of PDB 7buj Chain A Binding Site BS03

Receptor Information

>7buj Chain A (length=361) Species: 10090 (Mus musculus)

PDKLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLN
TGSYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRIPRGN
PLSHFLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTL
LIRNPEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFY
LVPKNAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKE
CLKLMKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLS
SCFDKLLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYE
RNNGFPIFDKL

Ligand information

• Ligand ID: 5GP
• InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
• InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
• SMILES:
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
• Formula: C10 H14 N5 O8 P
• Name: GUANOSINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL283807
• DrugBank: DB01972
• ZINC: ZINC000002159505
• PDB chain: 7buj Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7buj Mn2+Directly Activates cGAS and Structural Analysis Suggests Mn2+Induces a Noncanonical Catalytic Synthesis of 2'3'-cGAMP.
• Resolution: 2.13 Å
• Binding residue (original residue number in PDB): K350 R364 C419 Y421 H467 F473
• Binding residue (residue number reindexed from 1): K204 R218 C273 Y275 H321 F327
• Annotation score: 3

Enzymatic activity

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

External links

• PDB: RCSB:7buj, PDBe:7buj, PDBj:7buj
• PDBsum: 7buj
• PubMed: 32814054
• UniProt: Q8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)