MolNFT v1 · #58673 · protein
Crystal structure of an acetylacetone dioxygenase from acinetobacter johnsonii
3BAL · Acetylacetone-cleaving enzyme: “Crystal structure of an acetylacetone dioxygenase from acinetobacter johnsonii”. X-ray diffraction, 1 ligand (ZN), 11 pockets (best druggability 0.87). MolNFT v1 #58673 on GenesisL1: 3D structure…
- PDB
- 3BAL
- Type
- protein
- Length
- 596 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylacetone-cleaving enzyme
- EC
- 1.13.11.50
- UniProt
- Q8GNT2
- Ligands
- ZN
- Pockets
- 11 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Acetylacetone-cleaving enzyme (EC 1.13.11.50) | protein | 149 | 13% helix, 48% strand | Q8GNT2 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 385 | 0.87 | 0.95 | 54 | empty |
| 2 | 109 | 0.75 | 0.94 | 25 | empty |
| 3 | 118 | 0.75 | 0.93 | 25 | ZN |
| 4 | 111 | 0.75 | 0.94 | 25 | ZN |
| 5 | 112 | 0.73 | 0.92 | 25 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1493 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1486 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 1198 Ų buried · 26 hydrogen bonds · protein-protein
- B–C · 1189 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 612 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3BAL · Crystal Structure of an Acetylacetone Dioxygenase from Acinetobacter johnsonii · the same entry in another collection · chain D against D, TM-score 1.00
- Q8GNT2 · AlphaFold monomer V2.0 prediction for acetylacetone-cleaving enzyme (Q8GNT2) · a predicted model of the same protein · chain D against A, TM-score 0.96
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 Q8GNT2
- Elsewhere: RCSB PDB 3BAL · PDBe 3BAL · UniProt Q8GNT2
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