Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'- [(2R)-4-(2,4-diamino-6-ETHYLPHENYL)BUT-3-yn-2-yl]-5'-methoxy-[1,1'- biphenyl]-4-carboxylic acid

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 33% strand (DSSP).

Ligands and binding sites

• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
• G6Y · 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid · ligand · 2 copies · chains A, B
• CA · Calcium ion · metal · 2 copies · chains B, A
• CL · Chloride ion · ion · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 2 copies · chains B
• EOH · Ethanol · additive · 4 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 681 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 6DE4 · Homo sapiens dihydrofolate reductase complexed with beta-NADPH and… · the same entry in another collection · chain A against A, TM-score 1.00
• P00374 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P00374) · a predicted model of the same protein · chain B against A, TM-score 0.98

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P00374
• Elsewhere: RCSB PDB 6DE4 · PDBe 6DE4 · UniProt P00374