› 3nxx

X-ray diffraction
1.35Å resolution

Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase

Released:
DOI: 10.2210/pdb3nxx/pdb
PDB entry 3nxx coloured by chain, front view.
PDB entry 3nxx coloured by chain, side view.
PDB entry 3nxx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Cody V, Piraino J, Pace J, Li W, Gangjee A
Acta Crystallogr D Biol Crystallogr 66 1271-7 (2010)
PMID: 21123866

Function and Biology Details

Reaction catalysed: 
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-523452 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 186 amino acids
Theoretical weight: 21.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00374 (Residues: 2-187; Coverage: 100%)
Gene name: DHFR
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 1 x NDP
1 bound ligand:
Ligand D2D 2 x D2D
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: R3
Unit cell:
a: 84.351Å b: 84.351Å c: 77.656Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.189 0.188 0.208
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

Identification of Active Compounds against Melanoma Growth by Virtual Screening for Non-Classical Human DHFR Inhibitors.
Vásquez et al. (2022)

3 mentions without citation

Antifolate agents: a patent review (2006 - 2010).
Wright et al. (2011)
2 more