MolNFT v1 · #146343 · protein
Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide iodomuron methyl
6DEO · Acetolactate synthase: “Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide iodomuron methyl”. X-ray diffraction, 6 ligands (FAD, TP9, H4V), 4 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 6DEO
- Type
- protein
- Length
- 593 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, TP9, H4V, K, MG, CO2
- Pockets
- 4 · best druggability 0.80
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 | 593 | 44% helix, 17% strand | A0A1D8PJF9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · 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
- H4V · Methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl) carbamoyl]sulfamoyl}benzoate · ligand · chains A
- K · Potassium ion · metal · chains A
- MG · Magnesium ion · metal · chains A
- CO2 · Carbon dioxide · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 549 | 0.80 | 0.86 | 77 | FAD, TP9, CO2 |
| 2 | 112 | 0.59 | 0.85 | 20 | empty |
| 3 | 132 | 0.51 | 0.80 | 26 | empty |
| 4 | 128 | 0.40 | 0.75 | 18 | K |
Compared structures
- 6DEO · 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 6DEO · PDBe 6DEO · UniProt A0A1D8PJF9
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