Research workbench
Sterol 14-alpha demethylase (CYP51)FROM trypanosoma cruzi in complex with the pyridine inhibitor N-(1-(5-(TRIFLUOROMETHYL)(PYRIDIN-2-yl)) piperidin-4YL)-N-(4-(TRIFLUOROMETHYL)PHENYL)PYRIDIN-3-amine (epl- BS967, udd)
Analyse Sterol 14-alpha demethylase (CYP51)FROM trypanosoma cruzi in complex with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZG3
- Type
- protein
- Length
- 445 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, UDD
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 445 | 50% helix, 12% strand | Q7Z1V1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- UDD · N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1200 | 0.85 | 0.85 | 101 | HEM, UDD |
| 2 | 85 | 0.37 | 0.77 | 16 | empty |
| 3 | 71 | 0.32 | 0.75 | 17 | empty |
| 4 | 63 | 0.30 | 0.75 | 14 | empty |
Compared structures
- 3ZG3 · 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 3ZG3 · PDBe 3ZG3 · UniProt Q7Z1V1
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