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Crystal structure of ACAT2-C91S thiolase from ascaris suum in complex with propionyl-CoA and nitrate
Analyse Crystal structure of ACAT2-C91S thiolase from ascaris suum in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6BJB
- Type
- protein
- Length
- 768 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA acetyltransferase a
- UniProt
- F1KYX0
- Ligands
- 1VU, NO3
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetyl-CoA acetyltransferase a | protein | 384 | 39% helix, 23% strand | F1KYX0 |
Ligands and binding sites
- 1VU · propionyl Coenzyme A · ligand · 2 copies · chains A, B
- NO3 · Nitrate ion · ion · 4 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 96 | 0.77 | 0.98 | 29 | empty |
| 2 | 61 | 0.69 | 0.96 | 21 | empty |
| 3 | 133 | 0.64 | 0.86 | 28 | NO3 |
| 4 | 142 | 0.63 | 0.85 | 33 | 1VU, NO3 |
| 5 | 87 | 0.45 | 0.80 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2627 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 6BJB · Crystal structure of Acat2-C91S thiolase from Ascaris suum in complex with propionyl-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 F1KYX0
- Elsewhere: RCSB PDB 6BJB · PDBe 6BJB · UniProt F1KYX0
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