MolNFT v1 · #115738 · protein
Crystal structure of the 500 kd yeast acetyl-CoA carboxylase holoenzyme dimer
5CSL: “Crystal structure of the 500 kd yeast acetyl-CoA carboxylase holoenzyme dimer”. X-ray diffraction, 2 ligands (BTI, COA), 20 pockets (best druggability 0.88). MolNFT v1 #115738 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5CSL
- Type
- protein
- Length
- 4,122 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA carboxylase
- EC
- 6.4.1.2, 6.3.4.14
- UniProt
- Q00955
- Ligands
- BTI, COA
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA carboxylase (EC 6.4.1.2, 6.3.4.14) | protein | 2050 | 39% helix, 22% strand | Q00955 |
| B | Acetyl-CoA carboxylase (EC 6.4.1.2, 6.3.4.14) | protein | 2072 | 39% helix, 21% strand | Q00955 |
Ligands and binding sites
- BTI · 5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-6-yl) pentanal · ligand · 2 copies · chains A, B
- COA · Coenzyme A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1142 | 0.88 | 0.89 | 129 | empty |
| 2 | 831 | 0.83 | 0.86 | 95 | empty |
| 3 | 737 | 0.82 | 0.86 | 62 | empty |
| 4 | 371 | 0.80 | 0.89 | 51 | BTI |
| 5 | 768 | 0.80 | 0.83 | 68 | empty |
Interfaces
1 interface between chains.
- A–B · 9797 Ų buried · 102 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 cofactor (biotinylation).
Compared structures
- 5CSL · Crystal structure of the 500 kD yeast acetyl-CoA carboxylase holoenzyme dimer · the same entry in another collection · chain A against A, TM-score 1.00
- Q00955 · AlphaFold monomer V2.0 prediction for acetyl-CoA carboxylase (Q00955) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 Q00955
- Elsewhere: RCSB PDB 5CSL · PDBe 5CSL · UniProt Q00955
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