MolNFT v1 · #65694 · protein
Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor fidarestat: implications for inhibitor binding and selectivity
3H4G · Alcohol dehydrogenase [NADP+]: “Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor fidarestat…”. X-ray diffraction, 3 ligands (NAP, FID, SO4), 3 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 3H4G
- Type
- protein
- Length
- 320 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alcohol dehydrogenase [NADP+]
- EC
- 1.1.1.2
- UniProt
- P50578
- Ligands
- NAP, FID, SO4
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alcohol dehydrogenase [NADP+] (EC 1.1.1.2) | protein | 320 | 36% helix, 18% strand | P50578 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- FID · (2S,4S)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione · ligand · chains A
- SO4 · Sulfate ion · ion · 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 | 382 | 0.73 | 0.84 | 46 | NAP, FID |
| 2 | 95 | 0.44 | 0.79 | 20 | empty |
| 3 | 76 | 0.40 | 0.79 | 15 | empty |
Compared structures
- 3H4G · Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase… · 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 3H4G · PDBe 3H4G · UniProt P50578
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