Research workbench
X-ray structure of CYP51 from the human pathogen trypanosoma cruzi in complex with fluconazole
Analyse X-ray structure of CYP51 from the human pathogen trypanosoma cruzi in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WX2
- Type
- protein
- Length
- 885 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
- Q7Z1V1
- Ligands
- HEM, TPF
- Pockets
- 10 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 441 | 52% helix, 11% strand | Q7Z1V1 |
| B | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 444 | 52% helix, 12% strand | Q7Z1V1 |
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
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 969 | 0.89 | 0.90 | 83 | HEM, TPF |
| 2 | 1026 | 0.89 | 0.90 | 89 | HEM, TPF |
| 3 | 865 | 0.81 | 0.83 | 108 | empty |
| 4 | 81 | 0.59 | 0.88 | 14 | empty |
| 5 | 218 | 0.50 | 0.76 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 820 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 2WX2 · X-ray structure of CYP51 from the human pathogen trypanosoma cruzi in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q7Z1V1 · AlphaFold monomer V2.0 prediction for sterol 14-alpha demethylase (Q7Z1V1) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q7Z1V1
- Elsewhere: RCSB PDB 2WX2 · PDBe 2WX2 · UniProt Q7Z1V1
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