MolNFT v1 · #146346 · protein
Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide metosulam
6DER · Acetolactate synthase: “Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide metosulam”. X-ray diffraction, 6 ligands (FAD, G87, TZD), 5 pockets (best druggability 0.79). MolNFT v1 #146346 on…
- PDB
- 6DER
- Type
- protein
- Length
- 600 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, G87, TZD, TP9, K, MG
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase (EC 2.2.1.6) | protein | 600 | 44% helix, 17% strand | A0A1D8PJF9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- G87 · Metosulam · 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
- TP9 · (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}-3-mercaptopent-3-en-1-yl 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 521 | 0.79 | 0.86 | 73 | FAD, TZD, TP9 |
| 2 | 165 | 0.59 | 0.83 | 24 | empty |
| 3 | 144 | 0.50 | 0.79 | 26 | empty |
| 4 | 125 | 0.41 | 0.75 | 16 | K |
| 5 | 50 | 0.24 | 0.72 | 12 | empty |
Compared structures
- 6DER · 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 6DER · PDBe 6DER · UniProt A0A1D8PJF9
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