MolNFT v1 · #53447 · protein
X-ray structure of CYP51 from trypanosoma cruzi in complex with fluconazole in alternative conformation
2WUZ · Lanosterol 14-alpha-demethylase, putative: “X-ray structure of CYP51 from trypanosoma cruzi in complex with fluconazole in alternative conformation”. X-ray diffraction, 2 ligands (HEM, TPF), 7 pockets (best druggability 0.88).…
- PDB
- 2WUZ
- Type
- protein
- Length
- 888 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lanosterol 14-alpha-demethylase, putative
- EC
- 1.14.13.70
- UniProt
- Q5I4E1
- Ligands
- HEM, TPF
- Pockets
- 7 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lanosterol 14-alpha-demethylase, putative (EC 1.14.13.70) | protein | 444 | 53% helix, 11% strand | Q5I4E1 |
| B | Lanosterol 14-alpha-demethylase, putative (EC 1.14.13.70) | protein | 444 | 53% helix, 11% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- TPF · 2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-ol · ligand · 2 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 | 943 | 0.88 | 0.89 | 88 | HEM, TPF |
| 2 | 968 | 0.87 | 0.88 | 94 | HEM, TPF |
| 3 | 1065 | 0.82 | 0.83 | 90 | empty |
| 4 | 69 | 0.45 | 0.82 | 13 | empty |
| 5 | 67 | 0.44 | 0.82 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1133 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2WUZ · X-ray structure of CYP51 from Trypanosoma cruzi in complex with fluconazole in… · 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 Q5I4E1
- Elsewhere: RCSB PDB 2WUZ · PDBe 2WUZ · UniProt Q5I4E1
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