MolNFT v1 · #156052 · protein
Human cgas catalytic domain bound with compound S2
6LRL · Cyclic gmp-AMP synthase: “Human cgas catalytic domain bound with compound S2”. X-ray diffraction, 2 ligands (ER9, ZN), 6 pockets (best druggability 0.72). MolNFT v1 #156052 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6LRL
- Type
- protein
- Length
- 643 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclic gmp-AMP synthase
- EC
- 2.7.7.86
- UniProt
- Q8N884
- Ligands
- ER9, ZN
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 316 | 45% helix, 14% strand | Q8N884 |
| A | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 327 | 43% helix, 18% strand | Q8N884 |
Ligands and binding sites
- ER9 · 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid · ligand · chains B
- ZN · Zinc ion · metal · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 275 | 0.72 | 0.85 | 37 | empty |
| 2 | 877 | 0.70 | 0.76 | 66 | empty |
| 3 | 467 | 0.69 | 0.80 | 62 | empty |
| 4 | 641 | 0.67 | 0.76 | 53 | ER9 |
| 5 | 203 | 0.54 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- B–A · 653 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
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 6LRL · PDBe 6LRL · UniProt Q8N884
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