Non-covalent complex of dahp synthase and chorismate mutase from mycobacterium tuberculosis with bound transition state analog and feedback effectors tyrosine and phenylalanine

Structure

x-ray diffraction · 4 distinct chains · 49% helix, 13% strand (DSSP).

Ligands and binding sites

• PHE · Phenylalanine · ligand · 2 copies · chains A, B
• TSA · 8-hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid · ligand · 2 copies · chains C, D
• TYR · Tyrosine · ligand · chains B
• MN · Manganese (II) ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 8 copies · chains A, C, B, D
• CL · Chloride ion · ion · 3 copies · chains A, B
• GOL · Glycerol · additive · 5 copies · chains A, B, D

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

Pockets

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

Interfaces

3 interfaces between chains.

• A–B · 1747 Ų buried · 23 hydrogen bonds · protein-protein
• A–C · 909 Ų buried · 10 hydrogen bonds · protein-protein
• B–D · 908 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 5CKX · Non-covalent complex of DAHP synthase and chorismate mutase from Mycobacterium… · the same entry in another collection · chain D against D, TM-score 1.00
• O53512 · AlphaFold monomer V2.0 prediction for phospho-2-dehydro-3-deoxyheptonate aldolase arog… · a predicted model of the same protein · chain B against A, TM-score 0.99
• P9WIC1 · AlphaFold monomer V2.0 prediction for intracellular chorismate mutase (P9WIC1) · a predicted model of the same protein · chain C against A, TM-score 0.98

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 O53512
• Every structure of UniProt P9WIC1
• Elsewhere: RCSB PDB 5CKX · PDBe 5CKX · UniProt O53512 · UniProt P9WIC1