› 7g4n

X-ray diffraction
1.67Å resolution

Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES FC(Oc1ccc(cc1)COC(=O)N1C[C@H]2[C@H](C1)CN(C2)C(=O)c1cnc(cc1)S(=O)(=O)N)(F)F with IC50=0.0134798 microM

Released:
DOI: 10.2210/pdb7g4n/pdb
Model geometry
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PDB entry 7g4n coloured by chain, front view.
PDB entry 7g4n coloured by chain, side view.
PDB entry 7g4n 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 Y9S 1 x Y9S
Ligand ACT 1 x ACT
Ligand MES 1 x MES
Ligand ZN 1 x ZN
Ligand NA 2 x NA
Ligand CA 1 x CA
Ligand CL 1 x CL
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: 83.726Å b: 91.477Å c: 118.973Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.181 0.18 0.215
Expression system: Homo sapiens

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