7G5C

Crystal Structure of rat Autotaxin in complex with 1-[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone, i.e. SMILES C1N(C[C@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)COc1ccc(cc1)OC(F)(F)F with IC50=0.137048 microM

Summary for 7G5C

• Entry DOI: 10.2210/pdb7g5c/pdb
• Group deposition: To be published (G_1002267)
• Descriptor: Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one, ... (10 entities in total)
• Functional Keywords: hydrolase, lysophosphatidic acid, lpa, lysophosphatidylcholine, lpc, somatomedin, metastasis, neuropathic pain, vascular development, neural development
• Biological source: Rattus norvegicus (Norway rat)
• Total number of polymer chains: 1
• Total formula weight: 100056.56

Authors

Stihle, M.,Benz, J.,Hunziker, D.,Mattei, P.,Rudolph, M.G. (deposition date: 2023-06-05, release date: 2024-12-18)

• Primary citation: Hunziker, D.,Joachim, S.C.,Ullmer, C.,Rudolph, M.G.; Crystal Structure of a rat Autotaxin complex; To be published,

Experimental method

X-RAY DIFFRACTION (1.86 Å)