MolNFT v1 · #156051 · protein
Human cgas catalytic domain bound with compound 40
6LRK · Cyclic gmp-AMP synthase: “Human cgas catalytic domain bound with compound 40”. X-ray diffraction, 2 ligands (ER6, ZN), 7 pockets (best druggability 0.76). MolNFT v1 #156051 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6LRK
- Type
- protein
- Length
- 705 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
- ER6, ZN
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 352 | 45% helix, 18% strand | Q8N884 |
| B | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 353 | 45% helix, 18% strand | Q8N884 |
Ligands and binding sites
- ER6 · (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic 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
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 864 | 0.76 | 0.80 | 71 | ER6 |
| 2 | 831 | 0.75 | 0.79 | 70 | ER6 |
| 3 | 349 | 0.63 | 0.79 | 28 | empty |
| 4 | 177 | 0.47 | 0.75 | 33 | empty |
| 5 | 180 | 0.45 | 0.75 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 708 Ų buried · 16 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 6LRK · PDBe 6LRK · UniProt Q8N884
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