› 7g2y

X-ray diffraction
1.68Å resolution

Crystal Structure of rat Autotaxin in complex with 2-[(R)-2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfinyl]-1,3-thiazole-5-sulfonamide, i.e. SMILES C1(=NC=C(S(=O)(=O)N)S1)[S@](=O)CC[C@H]1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2CN2N=NC(=N2)C)CC1 with IC50=0.00230987 microM

Released:
DOI: 10.2210/pdb7g2y/pdb
Model geometry
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PDB entry 7g2y coloured by chain, front view.
PDB entry 7g2y coloured by chain, side view.
PDB entry 7g2y coloured by chain, top view.
Source organism: Rattus norvegicus
Entry authors: Stihle M, Benz J, Hunziker D, Mattei P, Rudolph MG

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:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-179148 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Autotaxin Chain: A
Molecule details ›
Chain: A
Length: 846 amino acids
Theoretical weight: 97.34 KDa
Source organism: Rattus norvegicus
Expression system: Homo sapiens
UniProt:
  • Canonical: Q64610 (Residues: 28-887; Coverage: 97%)
  • Best match: Q64610-2 (Residues: 28-862)
Gene names: Atx, Enpp2, Npps2
Sequence domains:

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, BMA, MAN
Carbohydrate polymer
7 bound ligands:
Ligand CA 2 x CA
Ligand K 1 x K
Ligand ACT 1 x ACT
Ligand XH0 1 x XH0
Ligand CL 1 x CL
Ligand ZN 1 x ZN
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 83.882Å b: 91.634Å c: 119.543Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.181 0.179 0.22
Expression system: Homo sapiens

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