7G3I

Crystal Structure of rat Autotaxin in complex with (6-methylsulfonyl-1,6-diazaspiro[3.3]heptan-1-yl)-[2-[[3-propan-2-yl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone, i.e. SMILES CC(C)c1cc(cc(c1)OC(F)(F)F)CNc1ncc(cn1)C(=O)N1CCC21CN(C2)S(=O)(=O)C with IC50=0.018213 microM

Summary for 7G3I

• Entry DOI: 10.2210/pdb7g3i/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-(1-2)-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, [6-(methanesulfonyl)-1,6-diazaspiro[3.3]heptan-1-yl][2-({[3-(propan-2-yl)-5-(trifluoromethoxy)phenyl]methyl}amino)pyrimidin-5-yl]methanone, ... (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: 99615.28

Authors

Stihle, M.,Benz, J.,Hunziker, D.,Pinard, E.,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 (1.84 Å)