MolNFT v1 · #143396 · protein
Naegleria fowleri CYP51-ketoconazole complex
6AYB · CYP51, sterol 14ALPHA-demethylase: “Naegleria fowleri CYP51-ketoconazole complex”. X-ray diffraction, 3 ligands (HEM, KKK, CA), 4 pockets (best druggability 0.86). MolNFT v1 #143396 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6AYB
- 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
- HEM, KKK, CA
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CYP51, sterol 14ALPHA-demethylase | protein | 449 | 56% helix, 11% strand | — |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 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 · chains A
- CA · Calcium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 759 | 0.86 | 0.89 | 68 | HEM, KKK |
| 2 | 294 | 0.60 | 0.79 | 32 | EDO |
| 3 | 127 | 0.47 | 0.78 | 27 | EDO |
| 4 | 53 | 0.26 | 0.73 | 13 | empty |
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 6AYB · Naegleria fowleri CYP51-ketoconazole 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 6AYB · PDBe 6AYB
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