MolNFT v1 · #143391 · protein
Naegleria fowleri CYP51-voriconazole complex
6AY6 · CYP51, sterol 14ALPHA-demethylase: “Naegleria fowleri CYP51-voriconazole complex”. X-ray diffraction, 2 ligands (VOR, HEM), 7 pockets (best druggability 0.86). MolNFT v1 #143391 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6AY6
- Type
- protein
- Length
- 449 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CYP51, sterol 14ALPHA-demethylase
- Ligands
- VOR, HEM
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CYP51, sterol 14ALPHA-demethylase | protein | 449 | 54% helix, 11% strand | — |
Ligands and binding sites
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 | 790 | 0.86 | 0.89 | 68 | VOR, HEM |
| 2 | 278 | 0.59 | 0.78 | 31 | empty |
| 3 | 156 | 0.51 | 0.79 | 30 | empty |
| 4 | 106 | 0.41 | 0.76 | 26 | empty |
| 5 | 63 | 0.36 | 0.78 | 11 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 6AY6 · Naegleria fowleri CYP51-voriconazole complex · 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
- Elsewhere: RCSB PDB 6AY6 · PDBe 6AY6
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