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CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT F254I COMPLEXED WITH FE, NADH, AND GLYCEROL
Analyse CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT F254I COMPLEXED… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7R5T
- Type
- protein
- Length
- 766 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.85
- Source
- Escherichia coli str. K-12 substr. MG1655
- Molecule
- Lactaldehyde reductase
- EC
- 1.1.1.77
- UniProt
- P0A9S2
- Ligands
- NAI, APR, FE
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · resolution 1.85 · 1 distinct chain · 57% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| AAA, BBB | Lactaldehyde reductase (EC 1.1.1.77) | protein | 383 | 57% helix, 13% strand | P0A9S2 |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 2 copies · chains AAA, BBB
- APR · Adenosine-5-diphosphoribose · ligand · 2 copies · chains AAA, BBB
- FE · Fe (III) ion · metal · 2 copies · chains AAA, BBB
- GOL · Glycerol · additive · 8 copies · chains AAA, BBB
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 447 | 0.76 | 0.85 | 61 | NAI, APR |
| 2 | 407 | 0.75 | 0.85 | 59 | NAI, APR |
| 3 | 311 | 0.65 | 0.81 | 42 | GOL |
| 4 | 145 | 0.45 | 0.76 | 26 | empty |
| 5 | 72 | 0.40 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- AAA–BBB · 1144 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- P0A9S2 · AlphaFold monomer V2.0 prediction for lactaldehyde reductase (P0A9S2) · a predicted model of the same protein · chain AAA against A, TM-score 0.99
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 P0A9S2
- Elsewhere: RCSB PDB 7R5T · PDBe 7R5T · UniProt P0A9S2
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