7P0K
Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand
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Summary for 7P0K
| Entry DOI | 10.2210/pdb7p0k/pdb |
| 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-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... (9 entities in total) |
| Functional Keywords | autotaxin (atx), lysophosphatidic acid (lpa), fluorine-18, positron emission tomography (pet), inflammation, hydrolase |
| Biological source | Rattus norvegicus (Norway rat) |
| Total number of polymer chains | 1 |
| Total formula weight | 91604.14 |
| Authors | Salgado-Polo, F.,Shao, T.,Xiao, Z.,Van, R.,Chen, J.,Rong, J.,Haider, A.,Shao, Y.,Josephson, L.,Perrakis, A.,Liang, S.H. (deposition date: 2021-06-29, release date: 2022-07-13, Last modification date: 2024-10-16) |
| Primary citation | Deng, X.,Salgado-Polo, F.,Shao, T.,Xiao, Z.,Van, R.,Chen, J.,Rong, J.,Haider, A.,Shao, Y.,Josephson, L.,Perrakis, A.,Liang, S.H. Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands J Med Chem, 64:15053-15068, 2021 Cited by PubMed Abstract: Autotaxin (ATX) is a secreted phosphodiesterase that has been implicated in a remarkably wide array of pathologies, especially in fibrosis and cancer. While ATX inhibitors have entered the clinical arena, a validated probe for positron emission tomography (PET) is currently lacking. With the aim to develop a suitable ATX-targeted PET radioligand, we have synthesized a focused library of fluorinated imidazo[1,2-]pyridine derivatives, determined their inhibition constants, and confirmed their binding mode by crystallographic analysis. Based on their promising properties, compounds , , , and were radiofluorinated. Also, a deuterated analog of [F], designated as [F]ATX-1905 ([F]), was designed and proved to be highly stable against radiodefluorination compared with [F], [F], [F], and [F]. These results along with and studies toward ATX in a mouse model of LPS-induced liver injury suggest that [F]ATX-1905 is a suitable PET probe for the non-invasive quantification of ATX. PubMed: 34662125DOI: 10.1021/acs.jmedchem.1c00913 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.2 Å) |
Structure validation
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