MolNFT v1 · #22579 · protein
Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, sulfometuron methyl
1T9C · Acetolactate synthase, mitochondrial: “Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, sulfometuron…”. X-ray diffraction, 6 ligands (1SM, FAD, P22), 13 pockets (best druggability 0.85).…
- PDB
- 1T9C
- Type
- protein
- Length
- 1,189 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetolactate synthase, mitochondrial
- EC
- 2.2.1.6
- UniProt
- P07342
- Ligands
- 1SM, FAD, P22, P23, K, MG
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase, mitochondrial (EC 2.2.1.6) | protein | 596 | 43% helix, 16% strand | P07342 |
| B | Acetolactate synthase, mitochondrial (EC 2.2.1.6) | protein | 593 | 43% helix, 17% strand | P07342 |
Ligands and binding sites
- 1SM · Methyl 2-[({[(4,6-dimethylpyrimidin-2-yl) amino]carbonyl}amino)sulfonyl]benzoate · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- P22 · Ethyl dihydrogen diphosphate · ligand · chains A
- P23 · Propyl trihydrogen diphosphate · ligand · chains B
- K · Potassium ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 848 | 0.85 | 0.87 | 117 | MG, P23, 1SM, FAD |
| 2 | 776 | 0.85 | 0.88 | 100 | MG, 1SM, FAD, P22 |
| 3 | 151 | 0.64 | 0.86 | 23 | empty |
| 4 | 175 | 0.62 | 0.84 | 30 | empty |
| 5 | 174 | 0.55 | 0.80 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 3177 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 1T9C · 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 1T9C · PDBe 1T9C · UniProt P07342
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