› 7g55

X-ray diffraction
2.1Å resolution

Crystal Structure of rat Autotaxin in complex with [3-chloro-5-(trifluoromethoxy)phenyl]methyl rac-(3aR,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES C1N(C[C@@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)OCc1cc(cc(c1)Cl)OC(F)(F)F with IC50=0.00942633 microM

Released:
DOI: 10.2210/pdb7g55/pdb
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PDB entry 7g55 coloured by chain, front view.
PDB entry 7g55 coloured by chain, side view.
PDB entry 7g55 coloured by chain, top view.
Source organism: Rattus norvegicus
Entry authors: Stihle M, Benz J, Hunziker D, 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
5 bound ligands:
Ligand NA 1 x NA
Ligand Y68 1 x Y68
Ligand ACT 1 x ACT
Ligand ZN 1 x ZN
Ligand CA 1 x CA
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: 84.022Å b: 92.042Å c: 120.659Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.19 0.235
Expression system: Homo sapiens

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