Research workbench
Sterol 14-alpha demethylase (CYP51)FROM trypanosoma cruzi in complex with (R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-YL)ETHYL 4-(4-(3,4-DICHLOROPHENYL)PIPERAZIN-1-YL)PHENYLCARBAMATE (lfd)
Analyse Sterol 14-alpha demethylase (CYP51)FROM trypanosoma cruzi in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4CK8
- Type
- protein
- Length
- 899 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
- Q7Z1V1
- Ligands
- HEM, LFD
- Pockets
- 16 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 449 | 51% helix, 10% strand | Q7Z1V1 |
| B | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 450 | 50% helix, 10% strand | Q7Z1V1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- LFD · (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 843 | 0.86 | 0.88 | 75 | HEM, LFD |
| 2 | 890 | 0.86 | 0.87 | 75 | HEM, LFD |
| 3 | 296 | 0.66 | 0.82 | 47 | empty |
| 4 | 210 | 0.52 | 0.77 | 21 | empty |
| 5 | 109 | 0.51 | 0.82 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 782 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4CK8 · STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM 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 0.99
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 4CK8 · PDBe 4CK8 · UniProt Q7Z1V1
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