› 6lri

X-ray diffraction
2.5Å resolution

Human cGAS catalytic domain bound with compound 17

Released:
DOI: 10.2210/pdb6lri/pdb
Model geometry
Fit model/data
PDB entry 6lri coloured by chain, front view.
PDB entry 6lri coloured by chain, side view.
PDB entry 6lri coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
Zhao W, Xiong M, Yuan X, Li M, Sun H, Xu Y
J Chem Inf Model 60 3265-3276 (2020)
PMID: 32459092

Function and Biology Details

Reaction catalysed: 
(1a) ATP + GTP = pppG-P(2'-5')A + diphosphate
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-185434 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cyclic GMP-AMP synthase Chains: A, B
Molecule details ›
Chains: A, B
Length: 366 amino acids
Theoretical weight: 42.76 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q8N884 (Residues: 157-522; Coverage: 70%)
Gene names: C6orf150, CGAS, MB21D1
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand EQR 2 x EQR
Ligand ZN 2 x ZN
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRF BEAMLINE BL18U1
Spacegroup: C2
Unit cell:
a: 216.15Å b: 48.292Å c: 88.999Å
α: 90° β: 112.25° γ: 90°
R-values:
R R work R free
0.238 0.237 0.265
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

10 review citations

The cGAS-STING pathway as a therapeutic target in inflammatory diseases.
Decout et al. (2021)
9 more

PDB-REDO

The sliders below show the change in model quality between original PDB entry and the PDB-REDO entry

Model Geometry
 
 
Data not available
DNA/RNA Geometry
 
 
Data not available
Fit model/data
 
 
Data not available
PDB-REDO