3CWE
PTP1B in complex with a phosphonic acid inhibitor
Summary for 3CWE
| Entry DOI | 10.2210/pdb3cwe/pdb |
| Descriptor | Tyrosine-protein phosphatase non-receptor type 1, MAGNESIUM ION, [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid, ... (4 entities in total) |
| Functional Keywords | phosphatase, phosphonates, diabetes, inhibitor, acetylation, endoplasmic reticulum, hydrolase, membrane, oxidation, phosphoprotein, polymorphism, protein phosphatase |
| Biological source | Homo sapiens (Human) |
| Cellular location | Endoplasmic reticulum membrane; Peripheral membrane protein; Cytoplasmic side: P18031 |
| Total number of polymer chains | 1 |
| Total formula weight | 34277.80 |
| Authors | Scapin, G.,Han, Y.,Kennedy, B.P. (deposition date: 2008-04-21, release date: 2008-06-10, Last modification date: 2024-02-21) |
| Primary citation | Han, Y.,Belley, M.,Bayly, C.I.,Colucci, J.,Dufresne, C.,Giroux, A.,Lau, C.K.,Leblanc, Y.,McKay, D.,Therien, M.,Wilson, M.C.,Skorey, K.,Chan, C.C.,Scapin, G.,Kennedy, B.P. Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor Bioorg.Med.Chem.Lett., 18:3200-3205, 2008 Cited by PubMed Abstract: A series of quinoline/naphthalene-difluoromethylphosphonates were prepared and were found to be potent PTP1B inhibitors. Most of these compounds bearing polar functionalities or large lipophilic residues did not show appreciable oral bioavailability in rodents while small and less polar analogs displayed moderate to good oral bioavailability. The title compound was found to have the best overall potency and pharmacokinetic profile and was found to be efficacious in animal models of diabetes and cancer. PubMed: 18477508DOI: 10.1016/j.bmcl.2008.04.064 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.6 Å) |
Structure validation
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