› 4zg9

X-ray diffraction
2.95Å resolution

Structural basis for inhibition of human autotaxin by four novel compounds

Released:
DOI: 10.2210/pdb4zg9/pdb
PDB entry 4zg9 coloured by chain, front view.
PDB entry 4zg9 coloured by chain, side view.
PDB entry 4zg9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Stein AJ, Bain G, Prodanovich P, Santini AM, Darlington J, Stelzer NM, Sidhu RS, Schaub J, Goulet L, Lonergan D, Calderon I, Evans JF, Hutchinson JH
Mol Pharmacol 88 982-92 (2015)
PMID: 26371182

Function and Biology Details

Reaction catalysed: 
1-alkyl-sn-glycero-3-phosphoethanolamine + H(2)O = 1-alkyl-sn-glycerol 3-phosphate + ethanolamine
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171821 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 863 amino acids
Theoretical weight: 99.13 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q13822 (Residues: 1-863; Coverage: 100%)
Gene names: ATX, ENPP2, PDNP2
Sequence domains:
Structure domains:

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA
Carbohydrate polymer
5 bound ligands:
Ligand ZN 4 x ZN
Ligand CA 2 x CA
Ligand NA 4 x NA
Ligand 4O2 4 x 4O2
Ligand EDO 3 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: C2221
Unit cell:
a: 127.46Å b: 209.991Å c: 188.193Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.182 0.179 0.244
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Autotaxin inhibitors: a patent review (2012-2016).
Nikolaou et al. (2017)
2 more

4 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)
3 more