The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase
We have performed molecular modelling studies of the binding to maize phosphoenolpyruvate carboxylase (PEPC) of phosphoenolpyruvate (PEP) and a number of representative competitive inhibitors. We predict that all these compounds share a common binding mode and that the differences in inhibitory act...
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| Format: | Journal Article |
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Elsevier
2005
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| Online Access: | http://hdl.handle.net/20.500.11937/8995 |
| _version_ | 1848745822596890624 |
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| author | Mancera, Ricardo Carrington, B. |
| author_facet | Mancera, Ricardo Carrington, B. |
| author_sort | Mancera, Ricardo |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We have performed molecular modelling studies of the binding to maize phosphoenolpyruvate carboxylase (PEPC) of phosphoenolpyruvate (PEP) and a number of representative competitive inhibitors. We predict that all these compounds share a common binding mode and that the differences in inhibitory activity of the various inhibitors arise mainly from either increased hydrophobic interactions of cis substituents or small but significant changes in their binding mode arising from steric clashes of trans substituents with the active site. We have also performed molecular modelling studies of glucose-6-phosphate (G6P) and a number of other allosteric activators in their putative allosteric binding site in this enzyme. We predict that these molecules share the same binding mode for their phosphate moiety while some of them engage in a variety of hydrogen bonding interactions with residues from different subunits of the enzyme, and others establish hydrophobic and van der Waals interactions with other regions of the allosteric binding site. |
| first_indexed | 2025-11-14T06:23:28Z |
| format | Journal Article |
| id | curtin-20.500.11937-8995 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:23:28Z |
| publishDate | 2005 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-89952019-02-19T05:35:29Z The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase Mancera, Ricardo Carrington, B. Phosphoenolpyruvate Carboxylase Inhibitors Activators Docking We have performed molecular modelling studies of the binding to maize phosphoenolpyruvate carboxylase (PEPC) of phosphoenolpyruvate (PEP) and a number of representative competitive inhibitors. We predict that all these compounds share a common binding mode and that the differences in inhibitory activity of the various inhibitors arise mainly from either increased hydrophobic interactions of cis substituents or small but significant changes in their binding mode arising from steric clashes of trans substituents with the active site. We have also performed molecular modelling studies of glucose-6-phosphate (G6P) and a number of other allosteric activators in their putative allosteric binding site in this enzyme. We predict that these molecules share the same binding mode for their phosphate moiety while some of them engage in a variety of hydrogen bonding interactions with residues from different subunits of the enzyme, and others establish hydrophobic and van der Waals interactions with other regions of the allosteric binding site. 2005 Journal Article http://hdl.handle.net/20.500.11937/8995 10.1016/j.theochem.2005.08.014 Elsevier fulltext |
| spellingShingle | Phosphoenolpyruvate Carboxylase Inhibitors Activators Docking Mancera, Ricardo Carrington, B. The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase |
| title | The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase |
| title_full | The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase |
| title_fullStr | The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase |
| title_full_unstemmed | The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase |
| title_short | The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase |
| title_sort | molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase |
| topic | Phosphoenolpyruvate Carboxylase Inhibitors Activators Docking |
| url | http://hdl.handle.net/20.500.11937/8995 |