MolNFT v1 · #156049 · protein
Human cgas catalytic domain bound with compound 17
6LRI · Cyclic gmp-AMP synthase: “Human cgas catalytic domain bound with compound 17”. X-ray diffraction, 2 ligands (EQR, ZN), 6 pockets (best druggability 0.75). MolNFT v1 #156049 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6LRI
- Type
- protein
- Length
- 648 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
- EQR, ZN
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 323 | 44% helix, 16% strand | Q8N884 |
| B | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 325 | 43% helix, 17% strand | Q8N884 |
Ligands and binding sites
- EQR · 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2, 4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 992 | 0.75 | 0.78 | 85 | EQR |
| 2 | 155 | 0.66 | 0.87 | 33 | empty |
| 3 | 650 | 0.66 | 0.75 | 50 | EQR |
| 4 | 227 | 0.57 | 0.79 | 24 | empty |
| 5 | 88 | 0.33 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 699 Ų buried · 18 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 6LRI · PDBe 6LRI · UniProt Q8N884
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