MolNFT v1 · #84286 · protein
Sterol 14 alpha-demethylase (CYP51) from trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)- 1- (4-(4-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)ETHANONE (epl-BS1246, udo)
3ZG2 · Sterol 14-alpha demethylase: “Sterol 14 alpha-demethylase (CYP51) from trypanosoma cruzi in complex with the pyridine inhibitor…”. X-ray diffraction, 2 ligands (HEM, UDO), 7 pockets (best druggability 0.86). MolNFT v1 #84286 on…
- PDB
- 3ZG2
- Type
- protein
- Length
- 449 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
- Q7Z1V1
- Ligands
- HEM, UDO
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 449 | 49% helix, 11% strand | Q7Z1V1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- UDO · (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 945 | 0.86 | 0.87 | 83 | HEM, UDO |
| 2 | 226 | 0.50 | 0.75 | 31 | empty |
| 3 | 146 | 0.50 | 0.79 | 26 | empty |
| 4 | 140 | 0.43 | 0.75 | 16 | empty |
| 5 | 82 | 0.36 | 0.76 | 18 | empty |
Compared structures
- 3ZG2 · Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine… · 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 3ZG2 · PDBe 3ZG2 · UniProt Q7Z1V1
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