MolNFT v1 · #117065 · protein
Acetolactate synthase from klebsiella pneumoniae soaked with beta- fluoropyruvate
5DX6 · Acetolactate synthase, catabolic: “Acetolactate synthase from klebsiella pneumoniae soaked with beta- fluoropyruvate”. X-ray diffraction, 5 ligands (5GY, TPP, 65S), 9 pockets (best druggability 0.69). MolNFT v1 #117065 on GenesisL1…
- PDB
- 5DX6
- Type
- protein
- Length
- 1,098 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetolactate synthase, catabolic
- EC
- 2.2.1.6
- UniProt
- P27696
- Ligands
- 5GY, TPP, 65S, MG, PO4
- Pockets
- 9 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase, catabolic (EC 2.2.1.6) | protein | 541 | 44% helix, 19% strand | P27696 |
| B | Acetolactate synthase, catabolic (EC 2.2.1.6) | protein | 557 | 43% helix, 19% strand | P27696 |
Ligands and binding sites
- 5GY · 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium · ligand · chains A
- TPP · Thiamine diphosphate · ligand · chains B
- 65S · 3-fluoro-2-oxopropanoic acid · ligand · chains B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 546 | 0.69 | 0.79 | 71 | empty |
| 2 | 481 | 0.69 | 0.79 | 68 | empty |
| 3 | 170 | 0.65 | 0.85 | 31 | empty |
| 4 | 410 | 0.60 | 0.76 | 47 | empty |
| 5 | 273 | 0.58 | 0.78 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 140 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5DX6 · Acetolactate Synthase from Klebsiella pneumoniae soaked with beta-fluoropyruvate · the same entry in another collection · chain A against A, TM-score 1.00
- P27696 · AlphaFold monomer V2.0 prediction for acetolactate synthase, catabolic (P27696) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P27696
- Elsewhere: RCSB PDB 5DX6 · PDBe 5DX6 · UniProt P27696
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