MolNFT v1 · #124057 · protein
Crystal structure of arabidopsis thaliana acetohydroxyacid synthase in complex with a pyrimidinyl-benzoate herbicide, bispyribac-sodium
5K3S · Acetolactate synthase, chloroplastic: “Crystal structure of arabidopsis thaliana acetohydroxyacid synthase in complex with a pyrimidinyl-benzoate…”. X-ray diffraction, 4 ligands (FAD, 6QL, TP9), 5 pockets (best druggability 0.79).…
- PDB
- 5K3S
- Type
- protein
- Length
- 583 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetolactate synthase, chloroplastic
- EC
- 2.2.1.6
- UniProt
- P17597
- Ligands
- FAD, 6QL, TP9, MG
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase, chloroplastic (EC 2.2.1.6) | protein | 583 | 40% helix, 16% strand | P17597 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- 6QL · 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid · ligand · chains A
- TP9 · (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}-3-mercaptopent-3-en-1-yl trihydrogen diphosphate · ligand · chains A
- MG · Magnesium ion · metal · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 670 | 0.79 | 0.83 | 74 | FAD |
| 2 | 62 | 0.53 | 0.87 | 23 | TP9 |
| 3 | 69 | 0.43 | 0.82 | 18 | empty |
| 4 | 93 | 0.36 | 0.75 | 15 | empty |
| 5 | 83 | 0.31 | 0.73 | 17 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 5K3S · 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 5K3S · PDBe 5K3S · UniProt P17597
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