Structure of PDB 5xzg Chain A Binding Site BS04

Receptor Information

>5xzg Chain A (length=357) Species: 10090 (Mus musculus)

KLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNTG
SYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRIPRGNPL
SHFLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLI
RNPEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLV
PKNAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECL
KLMKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSC
FDKLLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERN
NGFPIFD

Ligand information

• Ligand ID: AEV
• InChI: InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)/t16-/m1/s1
• InChIKey: IAWZUQAOMURCLV-MRXNPFEDSA-N
• SMILES:
  ACDLabs 12.01: c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c(c(c(cc4)Cl)Cl)n5
  CACTVS 3.385: CC1=C([C@@H]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4
  OpenEye OEToolkits 2.0.6: CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4
  OpenEye OEToolkits 2.0.6: CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4
  CACTVS 3.385: CC1=C([CH]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4
• Formula: C19 H12 Cl2 N4 O3
• Name: 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one
• PDB chain: 5xzg Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xzg Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
• Resolution: 1.828 Å
• Binding residue (original residue number in PDB): A233 R364 L365 C419 Y421 H422 H467 F473
• Binding residue (residue number reindexed from 1): A85 R216 L217 C271 Y273 H274 H319 F325
• Annotation score: 1

Enzymatic activity

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

External links

• PDB: RCSB:5xzg, PDBe:5xzg, PDBj:5xzg
• PDBsum: 5xzg
• PubMed: 28963528
• UniProt: Q8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)