MolNFT v1 · #18162 · protein
Acetyl CoA synthetase, salmonella enterica
1PG4 · Acetyl-CoA synthetase: “Acetyl CoA synthetase, salmonella enterica”. X-ray diffraction, 4 ligands (COA, PRX, MG), 7 pockets (best druggability 0.85). MolNFT v1 #18162 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1PG4
- Type
- protein
- Length
- 1,272 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA synthetase
- EC
- 6.2.1.1
- UniProt
- Q8ZKF6
- Ligands
- COA, PRX, MG, CL
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA synthetase (EC 6.2.1.1) | protein | 633 | 34% helix, 25% strand | Q8ZKF6 |
| B | Acetyl-CoA synthetase (EC 6.2.1.1) | protein | 639 | 34% helix, 25% strand | Q8ZKF6 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- PRX · Adenosine-5'-monophosphate-propyl ester · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 877 | 0.85 | 0.87 | 103 | COA, PRX, EDO |
| 2 | 1161 | 0.82 | 0.83 | 122 | COA, PRX, EDO |
| 3 | 740 | 0.78 | 0.83 | 82 | empty |
| 4 | 98 | 0.51 | 0.83 | 23 | empty |
| 5 | 81 | 0.40 | 0.78 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 703 Ų buried · 7 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 Q8ZKF6
- Elsewhere: RCSB PDB 1PG4 · PDBe 1PG4 · UniProt Q8ZKF6
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