MolNFT v1 · #28557 · protein
Crystal structure of arabidopsis thaliana acetohydroxyacid synthase in complex with a sulfonylurea herbicide, tribenuron methyl
1YI1 · Acetolactate synthase: “Crystal structure of arabidopsis thaliana acetohydroxyacid synthase in complex with a sulfonylurea herbicide…”. X-ray diffraction, 4 ligands (1TB, P22, FAD), 5 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 1YI1
- Type
- protein
- Length
- 582 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetolactate synthase
- EC
- 2.2.1.6
- UniProt
- P17597
- Ligands
- 1TB, P22, FAD, MG
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase (EC 2.2.1.6) | protein | 582 | 42% helix, 16% strand | P17597 |
Ligands and binding sites
- 1TB · Methyl 2-[4-methoxy-6-methyl-1,3,5-trazin-2-yl(methyl)carbamoylsulfamoyl]benzoate · ligand · chains A
- P22 · Ethyl dihydrogen diphosphate · ligand · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- MG · Magnesium ion · metal · chains A
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 728 | 0.78 | 0.82 | 76 | FAD |
| 2 | 69 | 0.70 | 0.96 | 22 | empty |
| 3 | 69 | 0.59 | 0.89 | 22 | MG, P22 |
| 4 | 110 | 0.50 | 0.81 | 25 | empty |
| 5 | 82 | 0.45 | 0.81 | 17 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1YI1 · Crystal structure of Arabidopsis thaliana Acetohydroxyacid synthase In Complex With A… · the same entry in another collection · chain A against A, TM-score 1.00
- P17597 · AlphaFold monomer V2.0 prediction for acetolactate synthase, chloroplastic (P17597) · a predicted model of the same protein · chain A 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 P17597
- Elsewhere: RCSB PDB 1YI1 · PDBe 1YI1 · UniProt P17597
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