7G5L

Crystal Structure of rat Autotaxin in complex with rac-(3aR,8aS)-6-[rac-(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-N-(1H-triazol-5-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide, i.e. SMILES c1c(ccc(c1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1)CN(C2)C(=O)NCC1=CN=NN1)OC(F)(F)F with IC50=0.493964 microM

Summary for 7G5L

• Entry DOI: 10.2210/pdb7g5l/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, (3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide, ... (7 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: 100704.23

Authors

Stihle, M.,Benz, J.,Hunziker, D.,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 (2.51 Å)