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Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor Epalrestat

Analyse Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6KIY
Type: protein
Length: 275 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.9
Source: Thermotoga maritima MSB8
Molecule: Oxidoreductase, aldo/keto reductase family
UniProt: Q9X265
Ligands: NAP, EPR
Pockets: 2 · best druggability 0.60

Structure

x-ray diffraction · resolution 1.9 · 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.

Pocket	Volume (Å³)	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

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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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