MolNFT v1 · #110060 · protein
Crystal structure of thiolase from clostridium acetobutylicum in complex with CoA
4XL4 · Acetyl-CoA acetyltransferase: “Crystal structure of thiolase from clostridium acetobutylicum in complex with CoA”. X-ray diffraction, 1 ligand (COA), 6 pockets (best druggability 0.56). MolNFT v1 #110060 on GenesisL1: 3D structure…
- PDB
- 4XL4
- 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
- Ligands
- COA
- Pockets
- 6 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 392 | 39% helix, 24% strand | F0K5D8 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 191 | 0.56 | 0.80 | 41 | COA |
| 2 | 210 | 0.56 | 0.79 | 40 | COA |
| 3 | 163 | 0.48 | 0.77 | 23 | GOL |
| 4 | 165 | 0.48 | 0.77 | 33 | empty |
| 5 | 150 | 0.46 | 0.77 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 2751 Ų buried · 69 hydrogen bonds · protein-protein
Compared structures
- 4XL4 · Crystal structure of thiolase from Clostridium acetobutylicum in complex with CoA · 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 4XL4 · PDBe 4XL4 · UniProt F0K5D8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.