7G6W

Crystal Structure of rat Autotaxin in complex with N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinazolin-3-yl]acetamide, i.e. SMILES O=C1N(CC(=O)NCc2cc(Cl)c(Cl)cc2)C=Nc2c1cc(N1CCN(C[C@H]3CCOC3)CC1)cc2 with IC50=0.0358891 microM

Summary for 7G6W

• Entry DOI: 10.2210/pdb7g6w/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, N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-(4-{[(3S)-oxolan-3-yl]methyl}piperazin-1-yl)quinazolin-3(4H)-yl]acetamide, ... (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: 99752.27

Authors

Stihle, M.,Benz, J.,Hunziker, D.,Martin-Rainer, 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 (1.81 Å)