Research workbench
Crystal structure of ALDO/KETO reductase from brucella melitensis
Analyse Crystal structure of ALDO/KETO reductase from brucella melitensis in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3O0K
- Type
- protein
- Length
- 1,031 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALDO/KETO reductase
- EC
- 1.1.1.-
- UniProt
- Q2YII2
- Pockets
- 11 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALDO/KETO reductase (EC 1.1.1.-) | protein | 262 | 46% helix, 18% strand | Q2YII2 |
| B, C | ALDO/KETO reductase (EC 1.1.1.-) | protein | 256 | 47% helix, 18% strand | Q2YII2 |
| D | ALDO/KETO reductase (EC 1.1.1.-) | protein | 257 | 47% helix, 18% strand | Q2YII2 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, D, B, C
- GOL · Glycerol · additive · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 777 | 0.79 | 0.82 | 76 | EDO, GOL |
| 2 | 653 | 0.75 | 0.81 | 72 | GOL |
| 3 | 530 | 0.68 | 0.78 | 44 | empty |
| 4 | 456 | 0.62 | 0.76 | 47 | empty |
| 5 | 143 | 0.58 | 0.83 | 23 | EDO |
Interfaces
3 interfaces between chains.
- B–C · 857 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 814 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 444 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3O0K · Crystal structure of ALDO/KETO reductase from brucella melitensis · 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 Q2YII2
- Elsewhere: RCSB PDB 3O0K · PDBe 3O0K · UniProt Q2YII2
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