7G7J

Crystal Structure of rat Autotaxin in complex with 4-[(3aR,6aR)-2-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-fluorobenzenesulfonamide, i.e. SMILES [C@@H]12CN(C(=O)c3c(cc(cc3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/c1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.00194649 microM

Summary for 7G7J

• Entry DOI: 10.2210/pdb7g7j/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, 3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide, ... (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: 99650.28

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 (1.8 Å)