MolNFT v1 · #53119 · protein
Biosynthetic thiolase from Z. ramigera. complex of the H348A mutant with coenzyme a.
2WL4 · Acetyl-CoA acetyltransferase: “Biosynthetic thiolase from Z. ramigera. complex of the H348A mutant with coenzyme a.”. X-ray diffraction, 4 ligands (COA, NA, SO4), 16 pockets (best druggability 0.79). MolNFT v1 #53119 on GenesisL1…
- PDB
- 2WL4
- Type
- protein
- Length
- 1,556 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA acetyltransferase
- EC
- 2.3.1.9
- UniProt
- P07097
- Ligands
- COA, NA, SO4, CL
- Pockets
- 16 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 389 | 39% helix, 24% strand | P07097 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, D, B, C
- NA · Sodium ion · metal · 3 copies · chains C, D
- SO4 · Sulfate ion · ion · 25 copies · chains A, B, C, D
- CL · Chloride ion · ion · 3 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 120 | 0.79 | 0.98 | 38 | empty |
| 2 | 108 | 0.78 | 0.98 | 36 | SO4 |
| 3 | 160 | 0.68 | 0.87 | 28 | empty |
| 4 | 157 | 0.66 | 0.86 | 31 | SO4 |
| 5 | 174 | 0.63 | 0.84 | 32 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2700 Ų buried · 74 hydrogen bonds · protein-protein
- A–B · 2662 Ų buried · 75 hydrogen bonds · protein-protein
- B–C · 681 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 649 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 298 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (oxidation).
Compared structures
- 2WL4 · Biosynthetic thiolase from Z. ramigera. complex of the H348A mutant with coenzyme a. · the same entry in another collection · chain A against A, TM-score 1.00
- P07097 · AlphaFold monomer V2.0 prediction for acetyl-CoA acetyltransferase (P07097) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P07097
- Elsewhere: RCSB PDB 2WL4 · PDBe 2WL4 · UniProt P07097
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