MolNFT v1 · #26307 · protein
Human cytosolic acetoacetyl-CoA thiolase complexed with CoA
1WL4 · Acetyl-coenzyme a acetyltransferase 2: “Human cytosolic acetoacetyl-CoA thiolase complexed with CoA”. X-ray diffraction, 2 ligands (COA, SO4), 2 pockets (best druggability 0.59). MolNFT v1 #26307 on GenesisL1: 3D structure, binding…
- PDB
- 1WL4
- Type
- protein
- Length
- 394 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-coenzyme a acetyltransferase 2
- EC
- 2.3.1.9
- UniProt
- Q9BWD1
- Ligands
- COA, SO4
- Pockets
- 2 · best druggability 0.59
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-coenzyme a acetyltransferase 2 (EC 2.3.1.9) | protein | 394 | 38% helix, 23% strand | Q9BWD1 |
Ligands and binding sites
- COA · Coenzyme A · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 204 | 0.59 | 0.80 | 35 | COA |
| 2 | 83 | 0.44 | 0.80 | 15 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1WL4 · Human cytosolic acetoacetyl-CoA thiolase complexed with CoA · the same entry in another collection · chain A against A, TM-score 1.00
- Q9BWD1 · AlphaFold monomer V2.0 prediction for acetyl-CoA acetyltransferase, cytosolic (Q9BWD1) · 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 Q9BWD1
- Elsewhere: RCSB PDB 1WL4 · PDBe 1WL4 · UniProt Q9BWD1
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