MolNFT v1 · #157791 · protein
Discovery of a high affinity inhibitor of cgas
6NAO · Cyclic gmp-AMP synthase: “Discovery of a high affinity inhibitor of cgas”. X-ray diffraction, 2 ligands (KHM, ZN), 8 pockets (best druggability 0.74). MolNFT v1 #157791 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6NAO
- Type
- protein
- Length
- 719 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
- KHM, ZN
- Pockets
- 8 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 358 | 44% helix, 18% strand | Q8N884 |
| B | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 361 | 42% helix, 18% strand | Q8N884 |
Ligands and binding sites
- KHM · (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-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
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 | 879 | 0.74 | 0.78 | 79 | KHM |
| 2 | 648 | 0.69 | 0.77 | 51 | KHM |
| 3 | 259 | 0.59 | 0.79 | 27 | empty |
| 4 | 177 | 0.48 | 0.76 | 25 | empty |
| 5 | 168 | 0.45 | 0.75 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 736 Ų buried · 14 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 6NAO · PDBe 6NAO · UniProt Q8N884
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