MolNFT v1 · #22580 · protein
Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, metsulfuron methyl
1T9D · Acetolactate synthase, mitochondrial: “Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, metsulfuron…”. X-ray diffraction, 7 ligands (1MM, FAD, PYD), 20 pockets (best druggability 0.86).…
- PDB
- 1T9D
- Type
- protein
- Length
- 2,349 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetolactate synthase, mitochondrial
- EC
- 2.2.1.6
- UniProt
- P07342
- Ligands
- 1MM, FAD, PYD, P25, P22, K, MG
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 4 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 | 582 | 43% helix, 16% strand | P07342 |
| C | Acetolactate synthase, mitochondrial (EC 2.2.1.6) | protein | 575 | 41% helix, 16% strand | P07342 |
| D | Acetolactate synthase, mitochondrial (EC 2.2.1.6) | protein | 596 | 44% helix, 16% strand | P07342 |
Ligands and binding sites
- 1MM · Methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}amino)sulfonyl]benzoate · ligand · 4 copies · chains A, B, C, D
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- PYD · 2,5-dimethyl-pyrimidin-4-ylamine · ligand · 4 copies · chains A, B, C, D
- P25 · Pentyl trihydrogen diphosphate · ligand · 2 copies · chains A, B
- P22 · Ethyl dihydrogen diphosphate · ligand · 2 copies · chains C, D
- K · Potassium ion · metal · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 870 | 0.86 | 0.88 | 113 | PYD, MG, P25, 1MM, FAD |
| 2 | 921 | 0.86 | 0.88 | 120 | MG, 1MM, FAD, P25, PYD |
| 3 | 987 | 0.86 | 0.87 | 121 | 1MM, PYD, P22, FAD |
| 4 | 934 | 0.86 | 0.87 | 115 | MG, FAD, 1MM, P22, PYD |
| 5 | 1123 | 0.79 | 0.81 | 86 | empty |
Interfaces
3 interfaces between chains.
- A–B · 3197 Ų buried · 36 hydrogen bonds · protein-protein
- C–D · 3190 Ų buried · 37 hydrogen bonds · protein-protein
- A–D · 884 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 1T9D · Crystal Structure Of Yeast Acetohydroxyacid Synthase In Complex With A Sulfonylurea… · the same entry in another collection · chain D against D, 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 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 P07342
- Elsewhere: RCSB PDB 1T9D · PDBe 1T9D · UniProt P07342
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