MolNFT v1 · #174410 · protein
Mcgas bound with pppgpg
7BUJ · Cyclic gmp-AMP synthase: “Mcgas bound with pppgpg”. X-ray diffraction, 4 ligands (GTP, 5GP, MN), 9 pockets (best druggability 0.77). MolNFT v1 #174410 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7BUJ
- Type
- protein
- Length
- 723 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
- Q8C6L5
- Ligands
- GTP, 5GP, MN, ZN
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 361 | 42% helix, 17% strand | Q8C6L5 |
| B | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 362 | 42% helix, 15% strand | Q8C6L5 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · 2 copies · chains A, B
- 5GP · Guanosine-5'-monophosphate · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 4 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
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 622 | 0.77 | 0.83 | 80 | GTP, 5GP |
| 2 | 965 | 0.77 | 0.79 | 82 | GTP, MN, 5GP |
| 3 | 497 | 0.76 | 0.84 | 56 | empty |
| 4 | 619 | 0.70 | 0.78 | 66 | empty |
| 5 | 56 | 0.35 | 0.79 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1125 Ų buried · 15 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 Q8C6L5
- Elsewhere: RCSB PDB 7BUJ · PDBe 7BUJ · UniProt Q8C6L5
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