MolNFT v1 · #18161 · protein
Acetyl CoA synthetase, acetylated on LYS609
1PG3 · Acetyl-CoA synthetase: “Acetyl CoA synthetase, acetylated on LYS609”. X-ray diffraction, 3 ligands (COA, PRX, MG), 8 pockets (best druggability 0.86). MolNFT v1 #18161 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1PG3
- Type
- protein
- Length
- 1,273 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
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA synthetase (EC 6.2.1.1) | protein | 634 | 33% helix, 26% strand | Q8ZKF6 |
| B | Acetyl-CoA synthetase (EC 6.2.1.1) | protein | 639 | 33% 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
- EDO · 1,2-ethanediol · additive · 6 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 787 | 0.86 | 0.88 | 100 | COA, PRX, EDO |
| 2 | 1176 | 0.82 | 0.83 | 122 | COA, PRX, EDO |
| 3 | 430 | 0.75 | 0.84 | 50 | empty |
| 4 | 116 | 0.59 | 0.86 | 26 | empty |
| 5 | 98 | 0.49 | 0.81 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 678 Ų buried · 9 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 1PG3 · PDBe 1PG3 · UniProt Q8ZKF6
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