Human transketolase in complex with thdp analogue (R)-2-(1,2- dihydroxyethyl)-3-deaza-thdp

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).

Ligands and binding sites

• 1U0 · 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate · ligand · 2 copies · chains A, B
• CA · Calcium ion · metal · 2 copies · chains A, B
• NA · Sodium ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 27 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 3959 Ų buried · 92 hydrogen bonds · protein-protein

Compared structures

• 4KXY · Human transketolase in complex with ThDP analogue (R)-2-(1,2-dihydroxyethyl)-3-deaza-ThDP · the same entry in another collection · chain A against A, TM-score 1.00
• P29401 · AlphaFold monomer V2.0 prediction for transketolase (P29401) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P29401
• Elsewhere: RCSB PDB 4KXY · PDBe 4KXY · UniProt P29401