› 5lia

X-ray diffraction
1.92Å resolution

Crystal structure of murine autotaxin in complex with a small molecule inhibitor

Released:
DOI: 10.2210/pdb5lia/pdb
PDB entry 5lia coloured by chain, front view.
PDB entry 5lia coloured by chain, side view.
PDB entry 5lia coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Discovery of potent inhibitors of the lysophospholipase autotaxin.
Shah P, Cheasty A, Foxton C, Raynham T, Farooq M, Gutierrez IF, Lejeune A, Pritchard M, Turnbull A, Pang L, Owen P, Boyd S, Stowell A, Jordan A, Hamilton NM, Hitchin JR, Stockley M, MacDonald E, Quesada MJ, Trivier E, Skeete J, Ovaa H, Moolenaar WH, Ryder H
Bioorg Med Chem Lett 26 5403-5410 (2016)
PMID: 27780639

Function and Biology Details

Reactions catalysed: 
1-alkyl-sn-glycero-3-phosphoethanolamine + H(2)O = 1-alkyl-sn-glycerol 3-phosphate + ethanolamine
A phosphatidylcholine + H(2)O = choline + a phosphatidate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-193093 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Autotaxin Chain: A
Molecule details ›
Chain: A
Length: 838 amino acids
Theoretical weight: 96.64 KDa
Source organism: Mus musculus
Expression system: Homo sapiens
UniProt:
  • Canonical: Q9R1E6 (Residues: 36-862; Coverage: 99%)
Gene names: Enpp2, Npps2, Pdnp2
Sequence domains:
Structure domains:

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, BMA, MAN
Carbohydrate polymer
8 bound ligands:
Ligand NAG 1 x NAG
Ligand 6XN 1 x 6XN
Ligand ZN 2 x ZN
Ligand SO4 1 x SO4
Ligand CA 1 x CA
Ligand NA 1 x NA
Ligand K 1 x K
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P1
Unit cell:
a: 61.16Å b: 61.58Å c: 66.14Å
α: 85.77° β: 72.68° γ: 80.21°
R-values:
R R work R free
0.162 0.16 0.201
Expression system: Homo sapiens

Quick links

Citations

2 review citations

Coming of Age for Autotaxin and Lysophosphatidate Signaling: Clinical Applications for Preventing, Detecting and Targeting Tumor-Promoting Inflammation.
Benesch et al. (2018)
1 more

3 mentions without citation

The Structural Binding Mode of the Four Autotaxin Inhibitor Types that Differentially Affect Catalytic and Non-Catalytic Functions.
Salgado-Polo et al. (2019)
2 more