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. | 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. | ||
| - | [[Image:Figureacsf1.jpg|left| | + | [[Image:Figureacsf1.jpg|left|400px|thumb]] |
{{Clear}} | {{Clear}} | ||
'''Figure 1. The structures and names of DHCH inhibitors discussed in this work.''' '''A.''' L34 is (2S)-2-[[4-[(6aR)-3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-4H-imidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid. L24 is (2R)-2-[[4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid. L37 is (2R)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid. '''B.''' Omit Fo-Fc Polder maps (Liebschner ''et al''., 2017<ref name="Liebschner">PMID:28177311</ref>) contoured at 3.0 r.m.s.d. after additional refinements. These omit maps were generated using the observed structure factors Fo of each model, and the calculated structure factors Fc generated after setting zero occupancies to the inhibitors, and removing the bulk solvent correction. The omit map for [[1ecq]] is presented with the L24 pteridine ring in two orientations: white carbon sticks represents L24 pteridine ring in the same orientation as presented in [[1dia]] and pink carbon sticks represents the pteridine ring 180° rotated in relation to [[1dia]]. For L37, the coordinates from PDB entry [[1dia]] are shown. | '''Figure 1. The structures and names of DHCH inhibitors discussed in this work.''' '''A.''' L34 is (2S)-2-[[4-[(6aR)-3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-4H-imidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid. L24 is (2R)-2-[[4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid. L37 is (2R)-2-[[4-[(2,5-diamino-4-oxo-1H-pyrimidin-6-yl)carbamoylamino]benzoyl]amino]pentanedioic acid. '''B.''' Omit Fo-Fc Polder maps (Liebschner ''et al''., 2017<ref name="Liebschner">PMID:28177311</ref>) contoured at 3.0 r.m.s.d. after additional refinements. These omit maps were generated using the observed structure factors Fo of each model, and the calculated structure factors Fc generated after setting zero occupancies to the inhibitors, and removing the bulk solvent correction. The omit map for [[1ecq]] is presented with the L24 pteridine ring in two orientations: white carbon sticks represents L24 pteridine ring in the same orientation as presented in [[1dia]] and pink carbon sticks represents the pteridine ring 180° rotated in relation to [[1dia]]. For L37, the coordinates from PDB entry [[1dia]] are shown. | ||
Revision as of 10:59, 23 December 2018
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