Tryptophan synthase mutant beta-Q114A in complex with cesium ion at the metal coordination site and aminoacrylate and benzimidazole at the enzyme beta site

Structure

x-ray diffraction · 2 distinct chains · 50% helix, 18% strand (DSSP).

Ligands and binding sites

• BZI · Benzimidazole · ligand · 3 copies · chains A, B
• 0JO · 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid · ligand · chains B
• CS · Cesium ion · metal · 2 copies · chains B
• CL · Chloride ion · ion · 3 copies · chains A
• DMS · Dimethyl sulfoxide · additive · 6 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · 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 · 1327 Ų buried · 25 hydrogen bonds · protein-protein

Compared structures

• 6X0C · Tryptophan Synthase mutant beta-Q114A in complex with Cesium ion at the metal… · the same entry in another collection · chain A against A, TM-score 1.00
• P0A2K1 · AlphaFold monomer V2.0 prediction for tryptophan synthase beta chain (P0A2K1) · a predicted model of the same protein · chain B against A, TM-score 1.00
• P00929 · AlphaFold monomer V2.0 prediction for tryptophan synthase alpha chain (P00929) · a predicted model of the same protein · chain A 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 P00929
• Every structure of UniProt P0A2K1
• Elsewhere: RCSB PDB 6X0C · PDBe 6X0C · UniProt P00929 · UniProt P0A2K1