Crystal Structure of rat Autotaxin in complex with 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide, i.e. SMILES c1(ncc(cc1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1cc(nc(c1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 microM

Structure

x-ray diffraction · resolution 1.79 · 1 distinct chain.

Ligands and binding sites

• XVB · 6-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide · ligand · chains A
• MAN · alpha-D-mannopyranose · sugar · 5 copies · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
• BMA · beta-D-mannopyranose · sugar
• CA · Calcium ion · metal · 2 copies · chains A
• ZN · Zinc ion · metal · chains A
• NA · Sodium ion · metal · chains A
• K · Potassium ion · metal · chains A
• CL · Chloride ion · ion · chains A
• ACT · Acetate ion · additive · chains A

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

Compared structures

• Q64610 · AlphaFold monomer V2.0 prediction for ectonucleotide PYROPHOSPHATASE/PHOSPHODIESTERASE… · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

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• Every structure of UniProt Q64610
• Elsewhere: RCSB PDB 7G7T · PDBe 7G7T · UniProt Q64610