Human cgas core domain (K427E/K428E) bound with ru-521

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 18% strand (DSSP).

Ligands and binding sites

• LLS · (3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one · ligand · chains A
• AEV · 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 · ligand · chains A
• ZN · Zinc ion · metal · chains A
• CIT · Citric acid · additive · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 6O47 · human cGAS core domain (K427E/K428E) bound with RU-521 · the same entry in another collection · chain A against A, TM-score 1.00
• Q8N884 · AlphaFold monomer V2.0 prediction for cyclic gmp-AMP synthase (Q8N884) · a predicted model of the same protein · chain A against A, TM-score 0.96

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q8N884
• Elsewhere: RCSB PDB 6O47 · PDBe 6O47 · UniProt Q8N884