Research workbench
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003
Analyse Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 8FH7
- Type
- protein
- Length
- 315 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.45
- Source
- Homo sapiens
- Molecule
- Aldo-keto reductase family 1 member B1
- EC
- 1.1.1.300, 1.1.1.372, 1.1.1.54, 1.1.1.21
- UniProt
- P15121
- Ligands
- NAP, XY0
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · resolution 1.45 · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member B1 (EC 1.1.1.300, 1.1.1.372, 1.1.1.54, 1.1.1.21) | protein | 315 | 39% helix, 15% strand | P15121 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- XY0 · {7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid · ligand · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · 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 | 285 | 0.75 | 0.88 | 48 | NAP, XY0 |
| 2 | 75 | 0.43 | 0.80 | 20 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 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 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 P15121
- Elsewhere: RCSB PDB 8FH7 · PDBe 8FH7 · UniProt P15121
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