MolNFT v1 · #79057 · protein
Crystal structure of the bacillus anthracis acetyl-CoA acetyltransferase
3SS6: “Crystal structure of the bacillus anthracis acetyl-CoA acetyltransferase”. X-ray diffraction, 2 ligands (K, SO4), 9 pockets (best druggability 0.78). MolNFT v1 #79057 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3SS6
- Type
- protein
- Length
- 786 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA acetyltransferase
- UniProt
- Q81MK7
- Ligands
- K, SO4
- Pockets
- 9 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA acetyltransferase | protein | 394 | 39% helix, 24% strand | Q81MK7 |
| B | Acetyl-CoA acetyltransferase | protein | 392 | 40% helix, 24% strand | Q81MK7 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 100 | 0.78 | 0.98 | 28 | empty |
| 2 | 201 | 0.63 | 0.83 | 34 | empty |
| 3 | 170 | 0.60 | 0.82 | 32 | empty |
| 4 | 96 | 0.48 | 0.81 | 26 | empty |
| 5 | 77 | 0.47 | 0.83 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2758 Ų buried · 44 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 3SS6 · Crystal structure of the Bacillus anthracis acetyl-CoA acetyltransferase · 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 Q81MK7
- Elsewhere: RCSB PDB 3SS6 · PDBe 3SS6 · UniProt Q81MK7
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