Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, chlorimuron ethyl

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).

Ligands and binding sites

• CIE · 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl) amino]carbonyl]amino]sulfonyl]benzoic acid ethyl ester · ligand · 2 copies · chains A, B
• FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
• AYD · 4-{[(4'-amino-2'-methylpyrimidin-5'-yl)methyl]amino}pent-3-enyl diphosphate · ligand · chains A, B
• TPP · Thiamine diphosphate · ligand · chains A, B
• K · Potassium ion · metal · 2 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B
• DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · 2 copies · chains A, B

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

Pockets

13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 3224 Ų buried · 41 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (additive adduct).

Compared structures

• 1N0H · Crystal Structure of Yeast Acetohydroxyacid Synthase in Complex with a Sulfonylurea… · the same entry in another collection · chain A against A, TM-score 1.00
• P07342 · AlphaFold monomer V2.0 prediction for acetolactate synthase catalytic subunit… · a predicted model of the same protein · chain B 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 P07342
• Elsewhere: RCSB PDB 1N0H · PDBe 1N0H · UniProt P07342