MolNFT v1 · #146340 · protein
Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide chlorimuron ethyl
6DEL · Acetolactate synthase: “Crystal structure of candida albicans acetohydroxyacid synthase in complex with the herbicide chlorimuron…”. X-ray diffraction, 6 ligands (CIE, FAD, TP9), 6 pockets (best druggability 0.80). MolNFT v1 #146340…
- PDB
- 6DEL
- Type
- protein
- Length
- 597 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
- CIE, FAD, TP9, G8G, K, MG
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetolactate synthase (EC 2.2.1.6) | protein | 597 | 43% helix, 16% strand | A0A1D8PJF9 |
Ligands and binding sites
- CIE · 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl) amino]carbonyl]amino]sulfonyl]benzoic acid ethyl ester · ligand · chains A
- 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
- G8G · (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl) methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate · ligand · chains A
- K · Potassium ion · metal · chains A
- MG · Magnesium ion · metal · chains A
- FMT · Formic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 552 | 0.80 | 0.86 | 78 | MG, FAD, TP9, G8G |
| 2 | 138 | 0.59 | 0.84 | 24 | empty |
| 3 | 136 | 0.49 | 0.79 | 20 | empty |
| 4 | 104 | 0.37 | 0.75 | 19 | empty |
| 5 | 57 | 0.27 | 0.73 | 12 | empty |
Compared structures
- 6DEL · 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 6DEL · PDBe 6DEL · UniProt A0A1D8PJF9
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