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Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic yeast candida albicans in complex with the antifungal drug posaconazole
Analyse Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5FSA
- Type
- protein
- Length
- 967 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CYP51 VARIANT1
- EC
- 1.14.13.70
- UniProt
- Q9P4W0
- Ligands
- HEM, X2N
- Pockets
- 13 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CYP51 VARIANT1 (EC 1.14.13.70) | protein | 484 | 49% helix, 12% strand | Q9P4W0 |
| B | CYP51 VARIANT1 (EC 1.14.13.70) | protein | 483 | 50% helix, 9% strand | Q9P4W0 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- X2N · Posaconazole · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 946 | 0.87 | 0.88 | 77 | HEM, X2N |
| 2 | 919 | 0.86 | 0.88 | 77 | HEM, X2N |
| 3 | 475 | 0.70 | 0.80 | 38 | empty |
| 4 | 588 | 0.69 | 0.78 | 55 | empty |
| 5 | 405 | 0.67 | 0.80 | 49 | empty |
Interfaces
1 interface between chains.
- A–B · 451 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 5FSA · Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic yeast Candida… · 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 Q9P4W0
- Elsewhere: RCSB PDB 5FSA · PDBe 5FSA · UniProt Q9P4W0
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