Crystal Structure of rat Autotaxin in complex with N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-(2-methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide, i.e. SMILES c1(ccc2c(c1)C(=O)N(C=N2)CC(=O)N(Cc1cc(c(cc1)C#N)Cl)C)C1CCN(CC1)C(=O)COC with IC50=0.0120222 microM

Structure

x-ray diffraction · resolution 1.61 · 1 distinct chain.

Ligands and binding sites

• XRZ · N-[(3-chloro-4-cyanophenyl)methyl]-2-{6-[1-(methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3(4H)-yl}-N-methylacetamide · 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
• NA · Sodium ion · metal · 2 copies · chains A
• ZN · Zinc ion · metal · 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

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• Every structure of UniProt Q64610
• Elsewhere: RCSB PDB 7G7I · PDBe 7G7I · UniProt Q64610