X-ray structure of mcps ligand binding domain in complex with malate

Structure

x-ray diffraction · 2 distinct chains · 92% helix, 0% strand (DSSP).

Ligands and binding sites

• LMR · (2S)-2-hydroxybutanedioic acid · ligand · 2 copies · chains A, B
• NA · Sodium ion · metal · 2 copies · chains B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B
• ACT · Acetate ion · additive · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1815 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 2YFA · X-ray structure of McpS ligand binding domain in complex with malate · the same entry in another collection · chain A against A, TM-score 1.00
• Q88E10 · AlphaFold monomer V2.0 prediction for methyl-accepting chemotaxis protein mcps (Q88E10) · a predicted model of the same protein · chain B against A, TM-score 0.93

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 Q88E10
• Elsewhere: RCSB PDB 2YFA · PDBe 2YFA · UniProt Q88E10