MolNFT v1 · #156045 · protein
Human cgas catalytic domain bound with compound 3
6LRE · Cyclic gmp-AMP synthase: “Human cgas catalytic domain bound with compound 3”. X-ray diffraction, 2 ligands (EQL, ZN), 8 pockets (best druggability 0.75). MolNFT v1 #156045 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6LRE
- Type
- protein
- Length
- 662 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
- EQL, ZN
- Pockets
- 8 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 322 | 46% helix, 17% strand | Q8N884 |
| B | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 340 | 43% helix, 17% strand | Q8N884 |
Ligands and binding sites
- EQL · 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic 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
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 944 | 0.75 | 0.78 | 81 | EQL |
| 2 | 749 | 0.72 | 0.78 | 54 | EQL |
| 3 | 195 | 0.61 | 0.82 | 25 | empty |
| 4 | 78 | 0.42 | 0.79 | 17 | empty |
| 5 | 65 | 0.36 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 744 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 6LRE · PDBe 6LRE · UniProt Q8N884
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