Research workbench
Crystal structure of human lanosterol 14ALPHA-demethylase (CYP51) in complex with ketoconazole
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
- 3LD6
- Type
- protein
- Length
- 889 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
- HEM, KKK, GLC
- Pockets
- 8 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lanosterol 14-alpha demethylase (EC 1.14.13.70) | protein | 445 | 55% helix, 11% strand | Q16850 |
| B | Lanosterol 14-alpha demethylase (EC 1.14.13.70) | protein | 444 | 55% helix, 12% strand | Q16850 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- KKK · 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine · 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
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1026 | 0.88 | 0.89 | 82 | HEM, KKK |
| 2 | 1058 | 0.87 | 0.87 | 80 | HEM, KKK |
| 3 | 442 | 0.74 | 0.83 | 55 | empty |
| 4 | 132 | 0.40 | 0.74 | 24 | empty |
| 5 | 107 | 0.35 | 0.73 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 260 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3LD6 · 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 B 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 3LD6 · PDBe 3LD6 · UniProt Q16850
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