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Crystal structure of a thermostable aldo-keto reductase TM1743 in complexs with inhibitor epalrestat in space group P3221CC
Analyse Crystal structure of a thermostable aldo-keto reductase TM1743 in complexs with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6KY6
- Type
- protein
- Length
- 548 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2,5-diketo-D-gluconic acid reductase
- UniProt
- Q9X265
- Ligands
- NAP, EPR, CL
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 2,5-diketo-D-gluconic acid reductase | protein | 274 | 48% helix, 19% strand | Q9X265 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EPR · {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 912 | 0.82 | 0.84 | 84 | NAP, EPR, CL |
| 2 | 191 | 0.55 | 0.80 | 24 | empty |
| 3 | 62 | 0.32 | 0.75 | 16 | empty |
| 4 | 66 | 0.25 | 0.71 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 889 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6KY6 · Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor… · the same entry in another collection · 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 Q9X265
- Elsewhere: RCSB PDB 6KY6 · PDBe 6KY6 · UniProt Q9X265
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