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Literature summary for 1.5.1.3 extracted from

  • Summerfield, R.L.; Daigle, D.M.; Mayer, S.; Mallik, D.; Hughes, D.W.; Jackson, S.G.; Sulek, M.; Organ, M.G.; Brown, E.D.; Junop, M.S.
    A 2.13 A structure of E. coli dihydrofolate reductase bound to a novel competitive inhibitor reveals a new binding surface involving the M20 loop region (2006), J. Med. Chem., 49, 6977-6986.
    View publication on PubMed
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Crystallization (Commentary)

Crystallization (Comment) Organism
in complex with inhibitor 1,4-phenylenebis(methylene) bis(N-[amino(imino)methyl](imidothiocarbamate)) and NADPH. Inhibitor exploits a unique binding surface in loop M20 Escherichia coli

Inhibitors

Inhibitors Comment Organism Structure
(2,5-dimethyl-1,4-phenylene)bis(methylene) bis(N-[amino(imino)methyl](imidothiocarbamate)) 50% inhibition at 0.000075 mM Escherichia coli
1,3-phenylenebis(methylene) bis(N-[amino(imino)methyl](imidothiocarbamate)) 50% inhibition at 0.000075 mM Escherichia coli
1,4-phenylenebis(methylene) bis(N-[amino(imino)methyl](imidothiocarbamate))
-
 Escherichia coli
2-hydroxy-5-nitrobenzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.0151 mM Escherichia coli
2-methoxybenzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.0033 mM Escherichia coli
3,4-dichlorobenzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.0037 mM Escherichia coli
3,5-bis(trifluoromethyl)benzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.0056 mM Escherichia coli
3-(trifluoromethyl)benzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.0043 mM Escherichia coli
3-methoxybenzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.0038 mM Escherichia coli
4-(trifluoromethyl)benzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.013 mM Escherichia coli
4-methylbenzyl N-[amino(imino)methyl]imidothiocarbamate 50% inhibition at 0.0126 mM Escherichia coli
methotrexate 50% inhibition at 0.000003 mM Escherichia coli

Organism

Organism UniProt Comment Textmining
Escherichia coli P0ABQ4
-
-

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.0000115
-
 1,4-phenylenebis(methylene) bis(N-[amino(imino)methyl](imidothiocarbamate)) 25°C, pH 7.5 Escherichia coli