Target
Bifunctional dihydrofolate reductase-thymidylate synthase [N51I,C59R,S108N,I164L]
Ligand
BDBM18792
Substrate
BDBM18044
Meas. Tech.
Antimalarial Testing In Vitro (IC50) and Measurement of Inhibition Constant (Ki)
pH
7±n/a
Temperature
298.15±n/a K
Ki
254±33 nM
IC50
>100000±n/a nM
Citation
 Yuvaniyama, JChitnumsub, PKamchonwongpaisan, SVanichtanankul, JSirawaraporn, WTaylor, PWalkinshaw, MDYuthavong, Y Insights into antifolate resistance from malarial DHFR-TS structures. Nat Struct Biol 10:257-65 (2003) [PubMed]  Article 
Target
Name:
Bifunctional dihydrofolate reductase-thymidylate synthase [N51I,C59R,S108N,I164L]
Synonyms:
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S | PfDHFR-TS quadruple mutant (N51I+C59R+S108N+I164L)
Type:
Enzyme
Mol. Mass.:
71821.56
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:
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCISLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA
  
Inhibitor
Name:
BDBM18792
Synonyms:
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine | CHEMBL747 | Chlorazin | Cycloguanil
Type:
Small organic molecule
Emp. Form.:
C11H14ClN5
Mol. Mass.:
251.715
SMILES:
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM18044
Synonyms:
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid | (S)-2-{4-[(2-Amino-4-hydroxy-7,8-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid | dihydrofolic acid
Type:
Small organic molecule
Emp. Form.:
C19H21N7O6
Mol. Mass.:
443.4133
SMILES:
Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 |c:27|
Structure:
Search PDB for entries with ligand similarity: