Research workbench
The crystal structure of an aldehyde reductase Y50F mutant-NADP complex and its implications for substrate binding
Analyse The crystal structure of an aldehyde reductase Y50F mutant-NADP complex and its… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1HQT
- Type
- protein
- Length
- 324 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.2
- Source
- Sus scrofa
- Molecule
- Aldehyde reductase
- EC
- 1.1.1.2
- UniProt
- P50578
- Ligands
- NAP
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · resolution 2.2 · 1 distinct chain · 33% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde reductase (EC 1.1.1.2) | protein | 324 | 33% helix, 16% strand | P50578 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 323 | 0.72 | 0.84 | 48 | NAP |
| 2 | 110 | 0.43 | 0.77 | 21 | empty |
| 3 | 56 | 0.29 | 0.75 | 13 | empty |
Compared structures
- 1HQT · The crystal structure of an aldehyde reductase Y50F mutant-NADP complex and its… · the same entry in another collection · chain A against A, TM-score 1.00
- P50578 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member A1 (P50578) · a predicted model of the same protein · chain A 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 P50578
- Elsewhere: RCSB PDB 1HQT · PDBe 1HQT · UniProt P50578
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