MolNFT v1 · #47566 · protein
Acetyl-CoA synthetase, wild-type with acetate, AMP, and CoA bound
2P2F · Acetyl-coenzyme a synthetase: “Acetyl-CoA synthetase, wild-type with acetate, AMP, and CoA bound”. X-ray diffraction, 2 ligands (COA, AMP), 12 pockets (best druggability 0.82). MolNFT v1 #47566 on GenesisL1: 3D structure, binding…
- PDB
- 2P2F
- Type
- protein
- Length
- 1,269 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-coenzyme a synthetase
- EC
- 6.2.1.1
- UniProt
- Q8ZKF6
- Ligands
- COA, AMP
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 637 | 33% helix, 25% strand | Q8ZKF6 |
| B | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 632 | 34% helix, 25% strand | Q8ZKF6 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1065 | 0.82 | 0.83 | 122 | ACT, COA, AMP |
| 2 | 1001 | 0.82 | 0.83 | 107 | ACT, COA, AMP |
| 3 | 91 | 0.51 | 0.83 | 20 | empty |
| 4 | 98 | 0.50 | 0.82 | 23 | empty |
| 5 | 101 | 0.49 | 0.81 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 867 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 2P2F · Acetyl-CoA Synthetase, wild-type with acetate, AMP, and CoA bound · the same entry in another collection · chain A against A, TM-score 1.00
- Q8ZKF6 · AlphaFold monomer V2.0 prediction for acetyl-coenzyme a synthetase (Q8ZKF6) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 2P2F · PDBe 2P2F · UniProt Q8ZKF6
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