Crystal structure of mutant beta-K167T tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1- ethylphosphate (F9F) at the alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid (1D0) 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
• 1D0 · (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid · ligand · chains B
• 2AP · 2-aminopyridine · ligand · chains B
• CS · Cesium ion · metal · 3 copies · chains B
• CL · Chloride ion · ion · 11 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 6 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1379 Ų buried · 24 hydrogen bonds · protein-protein

Compared structures

• 6DUC · Crystal structure of mutant beta-K167T tryptophan synthase in complex with inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00

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• Every structure of UniProt A0A0D6FWC1
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• Elsewhere: RCSB PDB 6DUC · PDBe 6DUC · UniProt A0A0D6FWC1 · UniProt A0A0J0ZFZ1