MolNFT v1 · #113578 · protein
Sterol 14-alpha demethylase (CYP51) from trypanosoma cruzi in complex with the 1-tetrazole derivative vt-1161 ((R)-2-( 2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5- (4-(2,2,2-TRIFLUOROETHOXY)PHENYL)PYRIDIN-2-YL)PROPAN-2-ol)
5AJR: “Sterol 14-alpha demethylase (CYP51) from trypanosoma cruzi in complex with the 1-tetrazole derivative vt-1161…”. X-ray diffraction, 2 ligands (HEM, VT1), 5 pockets (best druggability 0.86). MolNFT v1 #113578 on GenesisL1: 3D…
- PDB
- 5AJR
- 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, VT1
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 449 | 52% helix, 11% strand | Q7Z1V1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- VT1 · (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 942 | 0.86 | 0.87 | 84 | HEM, VT1 |
| 2 | 286 | 0.53 | 0.75 | 41 | empty |
| 3 | 112 | 0.46 | 0.79 | 23 | empty |
| 4 | 131 | 0.42 | 0.76 | 15 | empty |
| 5 | 79 | 0.35 | 0.76 | 17 | empty |
Compared structures
- 5AJR · Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the… · 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 5AJR · PDBe 5AJR · UniProt Q7Z1V1
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