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

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 18% strand (DSSP).

Ligands and binding sites

• FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains B, A, C
• 3UC · [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 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

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

Interfaces

2 interfaces between chains.

• A–C · 1082 Ų buried · 16 hydrogen bonds · protein-protein
• B–A · 487 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 4RPL · 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 0.99

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