Target
Bifunctional dihydrofolate reductase-thymidylate synthase
Ligand
BDBM18793
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
0.011±0.003 nM
IC50
0.57±0.1 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
Synonyms:
Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS) | Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) | PfDHFR-TS
Type:
Enzyme
Mol. Mass.:
71741.43
Organism:
Plasmodium falciparum (isolate K1 / Thailand)
Description:
PfDHFR-TS wild-type (TM4/8.2) was expressed and purified from E. coli.
Residue:
608
Sequence:
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA
  
Inhibitor
Name:
BDBM18793
Synonyms:
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine | CHEMBL129788 | WR99210
Type:
Small organic molecule
Emp. Form.:
C14H18Cl3N5O2
Mol. Mass.:
394.684
SMILES:
CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |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: