Conformational analysis of methotrexate.
Using classical potential functions, the conformation of methotrexate is obtained. Calculations show that glutamate side chain will not have much folding and the plane of pteridine ring would be tilted approximately with an angle of 30 degrees with respect to the plane of phenyl group.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003460:Crystallization; D004926:Escherichia coli / Q000201:enzymology; D008727:Methotrexate / Q000378:metabolism; D008968:Molecular Conformation; D011485:Protein Binding; D013762:Tetrahydrofolate Dehydrogenase / Q000378:metabolism
D013762:Tetrahydrofolate Dehydrogenase; D008727:Methotrexate