Research workbench
Crystal structure of oxidized form of thiolase from clostridium acetobutylicum
Analyse Crystal structure of oxidized form of thiolase from clostridium acetobutylicum in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4N44
- Type
- protein
- Length
- 784 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA acetyltransferase
- EC
- 2.3.1.9
- UniProt
- F0K5D8
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 392 | 38% helix, 22% strand | F0K5D8 |
Ligands and binding sites
- ACT · Acetate ion · additive · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 733 | 0.81 | 0.84 | 98 | ACT |
| 2 | 635 | 0.78 | 0.84 | 97 | ACT |
| 3 | 146 | 0.47 | 0.78 | 33 | empty |
| 4 | 146 | 0.47 | 0.78 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 3010 Ų buried · 54 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4N44 · Crystal structure of oxidized form of thiolase from Clostridium acetobutylicum · the same entry in another collection · 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 F0K5D8
- Elsewhere: RCSB PDB 4N44 · PDBe 4N44 · UniProt F0K5D8
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