Research workbench
Crystal structure of AKR1B10 complexed with NADP+ and epalrestat
Analyse Crystal structure of AKR1B10 complexed with NADP+ and epalrestat in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JIH
- Type
- protein
- Length
- 318 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member B10
- EC
- 1.1.1.-
- UniProt
- O60218
- Ligands
- EPR, NAP
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member B10 (EC 1.1.1.-) | protein | 318 | 36% helix, 16% strand | O60218 |
Ligands and binding sites
- EPR · {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid · ligand · chains A
- 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
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 | 365 | 0.73 | 0.84 | 54 | EPR, NAP |
| 2 | 58 | 0.31 | 0.76 | 13 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 4JIH · Crystal Structure Of AKR1B10 Complexed With NADP+ And Epalrestat · the same entry in another collection · chain A against A, TM-score 1.00
- O60218 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member B10 (O60218) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 O60218
- Elsewhere: RCSB PDB 4JIH · PDBe 4JIH · UniProt O60218
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