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)-4-(4-(3,4-DIFLUOROPHENYL)PIPERAZIN-1- yl)-2-fluorobenzamide.
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
- 4UQH
- Type
- protein
- Length
- 443 residues
- Chains
- 1
- 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, 25S, SO4
- Pockets
- 3 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 443 | 54% helix, 11% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 25S · (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 7 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1136 | 0.86 | 0.86 | 98 | HEM, 25S |
| 2 | 130 | 0.45 | 0.77 | 21 | SO4 |
| 3 | 71 | 0.42 | 0.81 | 17 | empty |
Compared structures
- 4UQH · 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 4UQH · PDBe 4UQH · UniProt Q5I4E1
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