Tryptophan synthase Q114A mutant in complex with N-(4'- trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid at the enzyme 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
• HVK · pyridin-2-amine · ligand · chains B
• 1D0 · (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid · ligand · chains B
• CS · Cesium ion · metal · 3 copies · chains A, B
• CL · Chloride ion · ion · 16 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 8 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 · 1417 Ų buried · 28 hydrogen bonds · protein-protein

Compared structures

• 6O1H · Tryptophan synthase Q114A mutant in complex with… · 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

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 A0A0D6FWC1
• Every structure of UniProt P0A2K1
• Elsewhere: RCSB PDB 6O1H · PDBe 6O1H · UniProt A0A0D6FWC1 · UniProt P0A2K1