Crystal structure of autotaxin in complex with 2BOA

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 19% strand (DSSP).

Ligands and binding sites

• DWW · [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains A
• MAN · alpha-D-mannopyranose · sugar · 4 copies · chains A
• BMA · beta-D-mannopyranose · sugar
• ZN · Zinc ion · metal · 2 copies · chains A
• CA · Calcium ion · metal · chains A
• NA · Sodium ion · metal · chains A
• K · Potassium ion · metal · chains A
• SCN · Thiocyanate ion · ion · 3 copies · chains A
• SO4 · Sulfate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 16 copies · chains A

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

Pockets

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

Modifications

Observed in the structure: 15 disulfide, 3 glycan (disulfide, N-glycosylation).

Compared structures

• 3WAW · Crystal Structure of Autotaxin in Complex with 2BoA · the same entry in another collection · chain A against A, TM-score 1.00
• Q9R1E6 · AlphaFold monomer V2.0 prediction for ectonucleotide PYROPHOSPHATASE/PHOSPHODIESTERASE… · 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 Q9R1E6
• Elsewhere: RCSB PDB 3WAW · PDBe 3WAW · UniProt Q9R1E6