MolNFT v1 · #146347 · protein
Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide propoxycarbazone
6DES · Acetolactate synthase: “Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide propoxycarbazone”. X-ray diffraction, 5 ligands (FAD, 6R4, TZD), 5 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 6DES
- Type
- protein
- Length
- 598 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetolactate synthase
- EC
- 2.2.1.6
- UniProt
- A0A1D8PJF9
- Ligands
- FAD, 6R4, TZD, K, MG
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase (EC 2.2.1.6) | protein | 598 | 44% helix, 16% strand | A0A1D8PJF9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- 6R4 · methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]benzoate · ligand · chains A
- TZD · 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate · ligand · chains A
- K · Potassium ion · metal · 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 | 579 | 0.80 | 0.86 | 92 | FAD, MG, TZD |
| 2 | 135 | 0.59 | 0.84 | 22 | empty |
| 3 | 93 | 0.41 | 0.78 | 24 | empty |
| 4 | 112 | 0.38 | 0.74 | 15 | empty |
| 5 | 56 | 0.27 | 0.74 | 20 | empty |
Compared structures
- 6DES · Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the… · the same entry in another collection · 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 A0A1D8PJF9
- Elsewhere: RCSB PDB 6DES · PDBe 6DES · UniProt A0A1D8PJF9
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