Crystal structure of micobacterium tuberculosis udp-galactopyranose mutase in complex with tetrafluorinated substrate analog udp-F4-galf

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).

Ligands and binding sites

• FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains B, A, C
• 3UA · (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) · ligand · 3 copies · chains B, A, C

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

Pockets

10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

2 interfaces between chains.

• A–C · 1096 Ų buried · 20 hydrogen bonds · protein-protein
• B–A · 454 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

• 4RPK · Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex… · the same entry in another collection · chain B against B, TM-score 1.00
• P9WIQ1 · AlphaFold monomer V2.0 prediction for udp-galactopyranose mutase (P9WIQ1) · a predicted model of the same protein · chain C against A, TM-score 0.96

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 P9WIQ1
• Elsewhere: RCSB PDB 4RPK · PDBe 4RPK · UniProt P9WIQ1