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Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM66082
Substrate
n/a
Meas. Tech.
TBD
IC50
0.891±n/a nM
Citation
 Thomas, SB; Hopper, AT; Welsch, M Compositions and methods for treating infections US Patent  US11530198 Publication Date 12/20/2022 
Target
Name:
Bifunctional dihydrofolate reductase-thymidylate synthase
Synonyms:
DHFR-TS | DRTS_PLAFK | Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1 | Dihydrofolate reductase | PfDHFR-TS double mutant (C59R+S108N)
Type:
Enzyme
Mol. Mass.:
71822.51
Organism:
Plasmodium falciparum (isolate K1 / Thailand)
Description:
The mutant clone was prepared by cassette mutagenesis using wildtype pfDHFR as a template, and expressed in E. coli.
Residue:
608
Sequence:
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA
  
Inhibitor
Name:
BDBM66082
Synonyms:
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate | (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate | (2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate | (2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate | L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS] | MLS001401431 | SMR000449324 | US11530198, Example Methotrexate | cid_165528
Type:
Small organic molecule
Emp. Form.:
C20H22N8O5
Mol. Mass.:
454.4393
SMILES:
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Structure:
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