Mycobacterium tuberculosis alanine racemase inhibited by dcs

Structure

x-ray diffraction · 2 distinct chains · 34% helix, 25% strand (DSSP).

Ligands and binding sites

• P4K · polyethylene glycol · ligand · 5 copies · chains A, B
• OJQ · [2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl-(3-oxidanyl-1,2-oxazol-4-yl)azanium · ligand · 2 copies · chains A, B
• L7N · (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium · ligand · chains A, B
• CA · Calcium ion · metal · chains A
• CL · Chloride ion · ion · 3 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 22 copies · chains A, B
• GOL · Glycerol · additive · 7 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 7 copies · chains A, B
• TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B

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

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2352 Ų buried · 27 hydrogen bonds · protein-protein

Compared structures

• 6SCZ · Mycobacterium tuberculosis alanine racemase inhibited by DCS · the same entry in another collection · chain A against A, TM-score 1.00
• P9WQA9 · AlphaFold monomer V2.0 prediction for alanine racemase (P9WQA9) · 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 P9WQA9
• Elsewhere: RCSB PDB 6SCZ · PDBe 6SCZ · UniProt P9WQA9