Research workbench
Crystal structure of trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4- YLAMINO)PROPAN-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide
Analyse Crystal structure of trypanosoma cruzi CYP51 bound to the inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BY0
- Type
- protein
- Length
- 883 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-alpha demethylase
- EC
- 1.14.13.70
- UniProt
- Q5I4E1
- Ligands
- HEM, 5PS
- Pockets
- 7 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 441 | 52% helix, 9% strand | Q5I4E1 |
| B | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 442 | 53% helix, 10% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- 5PS · (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 931 | 0.88 | 0.90 | 113 | HEM, 5PS |
| 2 | 669 | 0.87 | 0.90 | 83 | HEM, 5PS |
| 3 | 100 | 0.63 | 0.89 | 26 | empty |
| 4 | 377 | 0.56 | 0.74 | 39 | empty |
| 5 | 64 | 0.38 | 0.79 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 663 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4BY0 · Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor… · 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 4BY0 · PDBe 4BY0 · UniProt Q5I4E1
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