Brand  (β version)

PDB ID: 3DG8

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Ligands
Code Name Style Show Link
RJ6 N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide PoSSuM
NDP Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate PoSSuM
UMP 2'-deoxyuridine 5'-monophosphate PoSSuM
Non-standard Residues
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Structure summary

Code : 3DG8   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE, TRANSFERASE
Title : Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP
Release Data : 2009-01-27
Compound :
mol_id molecule chains
1 Bifunctional dihydrofolate reductase-thymidylate synthase A,B
ec: 1.5.1.3, 2.1.1.45
fragment: Residues 1-280
mutation: N51I, C59R, S108N, I164L
mol_id molecule chains
2 Bifunctional dihydrofolate reductase-thymidylate synthase C,D
ec: 1.5.1.3, 2.1.1.45
fragment: Residues 281-608
Source :
mol_id organism_scientific expression_system
1 Plasmodium falciparum  (taxid:5833) Escherichia coli  (taxid:562)
strain: V1/S
expression_system_strain: BL21(DE3)
expression_system_vector_type: Plasmid
expression_system_plasmid: pET17b
mol_id organism_scientific expression_system
2 Plasmodium falciparum  (taxid:5833) Escherichia coli  (taxid:562)
strain: V1/S
expression_system_strain: BL21(DE3)
expression_system_vector_type: Plasmid
expression_system_plasmid: pET17b
Authors : Dasgupta, T., Chitnumsub, P., Maneeruttanarungroj, C., Kamchonwongpaisan, S., Nichols, S., Lyons, T.M., Tirado-Rives, J., Jorgensen, W.L., Yuthavong, Y., Anderson, K.S.
Keywords : Alpha-Beta, Methyltransferase, Oxidoreductase, Transferase
Exp. method : X-RAY DIFFRACTION ( 2.58 Å )
Citation :

Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.

Dasgupta, T.,Chitnumsub, P.,Kamchonwongpaisan, S.  et al.
(2009)  Acs Chem.Biol.  4 : 29 - 40

PubMed: 19146480
DOI: 10.1021/cb8002804

Reaction

Chain : C, D
UniProt : Q8I1R6 (Q8I1R6_PLAF7)
Reaction: EC: Evidence:
Physiological Direction:
(6R)-5,10-methylene-5,6,7,8-tetrahydrofolate + dUMP = 7,8- dihydrofolate + dTMP 2.1.1.45 ARBA:ARBA00001707
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(6S)-5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + H(+) + NADPH 1.5.1.3 ARBA:ARBA00001315
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