MolNFT v1 · #119280 · protein
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus aspergillus fumigatus in complex with a tetrazole-based inhibitor vt-1598
5FRB · Sterol 14-alpha demethylase, CYP51B: “Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus aspergillus…”. X-ray diffraction, 2 ligands (HEM, VT2), 4 pockets (best druggability 0.87). MolNFT…
- PDB
- 5FRB
- Type
- protein
- Length
- 470 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-alpha demethylase, CYP51B
- EC
- 1.14.13.70
- UniProt
- A0A0J5PJX1
- Ligands
- HEM, VT2
- Pockets
- 4 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase, CYP51B (EC 1.14.13.70) | protein | 470 | 51% helix, 11% strand | A0A0J5PJX1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- VT2 · (R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 988 | 0.87 | 0.87 | 92 | HEM, VT2 |
| 2 | 410 | 0.70 | 0.82 | 50 | empty |
| 3 | 316 | 0.59 | 0.77 | 32 | empty |
| 4 | 86 | 0.36 | 0.75 | 17 | empty |
Compared structures
- 5FRB · Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous… · 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 A0A0J5PJX1
- Elsewhere: RCSB PDB 5FRB · PDBe 5FRB · UniProt A0A0J5PJX1
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