MolNFT v1 · #115767 · protein
Humanized yeast acc carboxyltransferase domain bound to 2,2- dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-YL)CARBONYL]- 2,8-DIAZASPIRO[4.5]DECANE-2-carboxylate
5CTE · Acetyl-CoA carboxylase: “Humanized yeast acc carboxyltransferase domain bound to 2,2- dimethylpropyl…”. X-ray diffraction, 2 ligands (57L, SO4), 16 pockets (best druggability 0.82). MolNFT v1 #115767 on GenesisL1: 3D structure…
- PDB
- 5CTE
- Type
- protein
- Length
- 1,449 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
- 57L, SO4
- Pockets
- 16 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Acetyl-CoA carboxylase (EC 6.4.1.2, 6.3.4.14) | protein | 728 | 44% helix, 19% strand | Q00955 |
| C | Acetyl-CoA carboxylase (EC 6.4.1.2, 6.3.4.14) | protein | 721 | 44% helix, 19% strand | Q00955 |
Ligands and binding sites
- 57L · 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate · ligand · 2 copies · chains B, C
- SO4 · Sulfate ion · ion · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 582 | 0.82 | 0.87 | 61 | empty |
| 2 | 483 | 0.76 | 0.84 | 35 | empty |
| 3 | 383 | 0.75 | 0.85 | 53 | 57L |
| 4 | 364 | 0.75 | 0.85 | 50 | 57L |
| 5 | 267 | 0.59 | 0.79 | 43 | empty |
Interfaces
1 interface between chains.
- B–C · 6718 Ų buried · 56 hydrogen bonds · protein-protein
Compared structures
- 5CTE · Humanized yeast ACC carboxyltransferase domain bound to 2,2-dimethylpropyl… · the same entry in another collection · chain B against B, TM-score 1.00
- Q00955 · AlphaFold monomer V2.0 prediction for acetyl-CoA carboxylase (Q00955) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 5CTE · PDBe 5CTE · UniProt Q00955
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