The external aldimine crystal structure of salmonella typhimurium tryptophan synthase mutant beta-S377A with inhibitor 2-({[4- (TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL dihydrogen phosphate (F9F) at the alpha-site, cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4- YL}METHYLIDENE)-L-serine (kou) at the beta-site

Structure

x-ray diffraction · 2 distinct chains · 48% helix, 19% strand (DSSP).

Ligands and binding sites

• F9F · 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate · ligand · chains A, B
• KOU · (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine · ligand · chains B
• CS · Cesium ion · metal · 2 copies · chains B
• CL · Chloride ion · ion · 9 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 20 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 4 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1461 Ų buried · 30 hydrogen bonds · protein-protein

Compared structures

• 6XSY · The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase… · 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 0.99
• 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 6XSY · PDBe 6XSY · UniProt P00929 · UniProt P0A2K1