7G3E

Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[[3-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-1H-pyrazol-5-yl]methoxy]benzonitrile, i.e. SMILES Cc1cc(c(cc1C#N)C(C)(C)C)OCC1=CC(=NN1)C(=O)N1CC[C@]2(CCOC2)C1 with IC50=0.00824801 microM

Summary for 7G3E

• Entry DOI: 10.2210/pdb7g3e/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, 5-tert-butyl-2-methyl-4-({5-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1H-pyrazol-3-yl}methoxy)benzonitrile, ... (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: 99500.67

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 (1.76 Å)