MolNFT v1 · #154673 · protein
Crystal structure of a thermostable aldo-keto reductase TM1743 in complex with inhibitor epalrestat
6KIY · Oxidoreductase, ALDO/KETO reductase family: “Crystal structure of a thermostable aldo-keto reductase TM1743 in complex with inhibitor epalrestat”. X-ray diffraction, 2 ligands (NAP, EPR), 2 pockets (best druggability 0.60). MolNFT…
- PDB
- 6KIY
- Type
- protein
- Length
- 275 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oxidoreductase, ALDO/KETO reductase family
- UniProt
- Q9X265
- Ligands
- NAP, EPR
- Pockets
- 2 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Oxidoreductase, ALDO/KETO reductase family | protein | 275 | 48% helix, 18% strand | Q9X265 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- 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
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 | 249 | 0.60 | 0.79 | 31 | NAP, EPR |
| 2 | 51 | 0.26 | 0.74 | 13 | empty |
Compared structures
- 6KIY · Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex 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 6KIY · PDBe 6KIY · UniProt Q9X265
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