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Crystal structure of human lanosterol 14ALPHA-demethylase (CYP51) in complex with econazole
Analyse Crystal structure of human lanosterol 14ALPHA-demethylase (CYP51) in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3JUS
- Type
- protein
- Length
- 890 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lanosterol 14-alpha demethylase
- EC
- 1.14.13.70
- UniProt
- Q16850
- Ligands
- ECL, HEM, ECN, GLC
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Lanosterol 14-alpha demethylase (EC 1.14.13.70) | protein | 445 | 55% helix, 12% strand | Q16850 |
Ligands and binding sites
- ECL · 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl) ethyl]-1H-imidazole · ligand · 2 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- ECN · 1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole · ligand · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · 14 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1199 | 0.86 | 0.86 | 76 | ECL, HEM, ECN |
| 2 | 1113 | 0.86 | 0.86 | 74 | ECL, HEM, ECN |
| 3 | 1181 | 0.75 | 0.78 | 76 | empty |
| 4 | 156 | 0.44 | 0.75 | 24 | empty |
| 5 | 81 | 0.37 | 0.76 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 312 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3JUS · Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q16850 · AlphaFold monomer V2.0 prediction for lanosterol 14-alpha demethylase (Q16850) · a predicted model of the same protein · 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 Q16850
- Elsewhere: RCSB PDB 3JUS · PDBe 3JUS · UniProt Q16850
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