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Perferential 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

X-ray diffraction
1.35Å resolution
PDB entry 3nxo coloured by chain, front view.
PDB entry 3nxo coloured by chain, side view.
PDB entry 3nxo coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Dihydrofolate reductase
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Multimeric state: monomeric
Accessible surface area: 9758.04 Å2
Buried surface area: 2029.17 Å2
Dissociation area: 34.78 Å2
Dissociation energy (ΔGdiss): 2.67 kcal/mol
Dissociation entropy (TΔSdiss): 0.58 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-132447

Macromolecules

Dihydrofolate reductase
Chain: A
Length: 186 amino acids
Theoretical weight: 21.38 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00374 (Residues: 2-187; Coverage: 100%)
Gene name: DHFR
Pfam: Dihydrofolate reductase
InterPro:
CATH: Dihydrofolate Reductase, subunit A
Dihydrofolate reductase in PDB entry 3nxo, assembly 1, front view.
Dihydrofolate reductase in PDB entry 3nxo, assembly 1, side view.
Dihydrofolate reductase in PDB entry 3nxo, assembly 1, top view.
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