Brand  (β version)

PDB ID: 4XEC

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Ligands
Code Name Style Show Link
06U 6-ethyl-5-{(3r)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine PoSSuM
ACT Acetate ion PoSSuM
NDP Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate PoSSuM
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Structure summary

Code : 4XEC   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE Inhibitor
Title : Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1061)
Release Data : 2015-07-22
Compound :
mol_id molecule chains synonym
1 Dihydrofolate reductase X DHFR
ec: 1.5.1.3
Source :
mol_id organism_scientific expression_system
1 Staphylococcus aureus  (taxid:1280) Escherichia coli  (taxid:511693)
atcc: 29213
gene: folA
expression_system_strain: BL21
expression_system_variant: DE3
expression_system_vector_type: Plasmid
expression_system_plasmid: pET-41a(+)
Authors : Reeve, S.M., Anderson, A.C.
Keywords : Dihydrofolate reductase, Oxidoreductase, Methicillin-resistant Staphylococcus aureus, Antifolates, Enantiopure Inhibitors, OXIDOREDUCTASE-OXIDOREDUCTASE Inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 2.692 Å )
Citation :

Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.

Keshipeddy, S.,Reeve, S.M.,Anderson, A.C.  et al.
(2015)  J.Am.Chem.Soc.  137 : 8983 - 8990

PubMed: 26098608
DOI: 10.1021/jacs.5b01442

Reaction

Chain : X
UniProt : P0A017 (DYR_STAAU)
Reaction: EC: Evidence:
Physiological Direction:
(6S)-5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + NADPH + H(+) 1.5.1.3 PROSITE-ProRule:PRU00660
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