Journal:Acta Cryst F:S2053230X18018083
From Proteopedia
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<b>Molecular Tour</b><br> | <b>Molecular Tour</b><br> | ||
| - | Further refinement of three methylenetetrahydrofolate dehydrogenase/cyclohydrolase antifolate inhibitor complexes in the Protein Data Bank has produced models that allow for a critical reassessment of ligand placement. One complex has a well-ordered ligand in a catalytic site and the model provides an improved description of enzyme-inhibitor interactions ([[1dib]]: <scene name='80/804503/Cv/2'>L34</scene>). One ligand may adopt two conformations in the binding site rather than the single one previously described ([[1dia]]:L24). There is no evidence to support incorporation of the third compound in the model ([[1dig]]:L37). Our interpretation of the data supports a correlation between the models and inhibition activity for two of the compounds. In the case of the third, inconsistencies are noted that would need to be addressed by further work. | + | Further refinement of three methylenetetrahydrofolate dehydrogenase/cyclohydrolase antifolate inhibitor complexes in the Protein Data Bank has produced models that allow for a critical reassessment of ligand placement. One complex has a well-ordered ligand in a catalytic site and the model provides an improved description of enzyme-inhibitor interactions ([[1dib]]: <scene name='80/804503/Cv/2'>L34</scene>). One ligand may adopt two conformations in the binding site rather than the single one previously described ([[1dia]]: <scene name='80/804503/Cv/3'>L24</scene>; 1st conformation is colored in wheat and 2nd conformation is in magenta). There is no evidence to support incorporation of the third compound in the model ([[1dig]]:L37). Our interpretation of the data supports a correlation between the models and inhibition activity for two of the compounds. In the case of the third, inconsistencies are noted that would need to be addressed by further work. |
Revision as of 09:57, 23 December 2018
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