MolNFT v1 · #5525 · protein
Pig aldose reductase complexed with IDD384 inhibitor
1EKO: “Pig aldose reductase complexed with IDD384 inhibitor”. X-ray diffraction, 2 ligands (NAP, I84), 2 pockets (best druggability 0.72). MolNFT v1 #5525 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1EKO
- Type
- protein
- Length
- 315 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldose reductase
- EC
- 1.1.1.21
- UniProt
- P80276
- Ligands
- NAP, I84
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldose reductase (EC 1.1.1.21) | protein | 315 | 37% helix, 15% strand | P80276 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- I84 · [2,6-dimethyl-4-(2-O-tolyl-acetylamino)-benzenesulfonyl]-glycine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 320 | 0.72 | 0.84 | 43 | NAP, I84 |
| 2 | 72 | 0.45 | 0.82 | 18 | empty |
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 1EKO · Pig aldose reductase complexed with IDD384 inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P80276 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member B1 (P80276) · a predicted model of the same protein · 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 P80276
- Elsewhere: RCSB PDB 1EKO · PDBe 1EKO · UniProt P80276
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