MolNFT v1 · #10034 · protein
Crystal structure of human aldose reductase complexed with the inhibitor zenarestat.
1IEI: “Crystal structure of human aldose reductase complexed with the inhibitor zenarestat.”. X-ray diffraction, 2 ligands (NAP, ZES), 2 pockets (best druggability 0.74). MolNFT v1 #10034 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1IEI
- 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
- P15121
- Ligands
- NAP, ZES
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldose reductase (EC 1.1.1.21) | protein | 315 | 34% helix, 15% strand | P15121 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- ZES · [3-(4-bromo-2-fluoro-benzyl)-7-chloro-2,4-dioxo-3,4-dihydro-2H-quinazolin-1-yl]-acetic acid · 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 | 352 | 0.74 | 0.85 | 55 | NAP, ZES |
| 2 | 63 | 0.38 | 0.79 | 19 | empty |
Compared structures
- 1IEI · Crystal structure of human aldose reductase complexed with the inhibitor zenarestat. · the same entry in another collection · chain A against A, TM-score 1.00
- P15121 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member B1 (P15121) · 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 P15121
- Elsewhere: RCSB PDB 1IEI · PDBe 1IEI · UniProt P15121
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