MolNFT v1 · #117518 · protein
Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor difenoconazole
5EAH · Lanosterol 14-alpha demethylase: “Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor difenoconazole”. X-ray diffraction, 5 ligands (HEM, 5LZ, 5LW), 3 pockets (best druggability 0.85). MolNFT v1 #117518 on…
- PDB
- 5EAH
- Type
- protein
- Length
- 529 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lanosterol 14-alpha demethylase
- UniProt
- A6ZSR0
- Ligands
- HEM, 5LZ, 5LW, 5LX, 5LY
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lanosterol 14-alpha demethylase | protein | 529 | 51% helix, 11% strand | A6ZSR0 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 5LZ · 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole · ligand · chains A
- 5LW · 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole · ligand · chains A
- 5LX · 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole · ligand · chains A
- 5LY · 1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1199 | 0.85 | 0.85 | 106 | HEM, 5LZ, 5LW, 5LX, 5LY |
| 2 | 244 | 0.57 | 0.78 | 45 | empty |
| 3 | 128 | 0.44 | 0.77 | 22 | empty |
Compared structures
- 5EAH · Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor Difenoconazole · 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 A6ZSR0
- Elsewhere: RCSB PDB 5EAH · PDBe 5EAH · UniProt A6ZSR0
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