7Z0N

Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators

This is a non-PDB format compatible entry.

Summary for 7Z0N

• Entry DOI: 10.2210/pdb7z0n/pdb
• Descriptor: Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, [4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... (11 entities in total)
• Functional Keywords: autotaxin, enpp2, lysophosphatidic acid, steroid, cancer, fibrosis, hydrolase
• Biological source: Rattus norvegicus (Norway rat)
• Total number of polymer chains: 1
• Total formula weight: 96145.50

Authors

Salgado-Polo, F.,Clark, J.M.,Macdonald, S.J.F.,Barrett, T.N.,Perrakis, A.,Jamieson, A. (deposition date: 2022-02-23, release date: 2022-05-04, Last modification date: 2024-01-31)

• Primary citation: Clark, J.M.,Salgado-Polo, F.,Macdonald, S.J.F.,Barrett, T.N.,Perrakis, A.,Jamieson, C.; Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators.; J.Med.Chem., 65:6338-6351, 2022; PubMed: 35440138; DOI: 10.1021/acs.jmedchem.2c00368

Experimental method

X-RAY DIFFRACTION (2.4 Å)