DFRA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6- ethylpyrimidin-5-YL)BUT-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)

Structure

x-ray diffraction · 2 distinct chains · 23% helix, 36% strand (DSSP).

Ligands and binding sites

• 4SI · 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide · ligand · 2 copies · chains A, B
• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
• CA · Calcium ion · metal · chains A

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1012 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 7REG · DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn… · the same entry in another collection · chain A against A, TM-score 1.00
• P00382 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase type 1 (P00382) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P00382
• Elsewhere: RCSB PDB 7REG · PDBe 7REG · UniProt P00382