MolNFT v1 · #108169 · protein
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus aspergillus fumigatus in complex with vni
4UYL · 14-alpha sterol demethylase: “Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus aspergillus…”. X-ray diffraction, 2 ligands (HEM, VNI), 18 pockets (best druggability 0.87). MolNFT v1…
- PDB
- 4UYL
- Type
- protein
- Length
- 940 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-alpha sterol demethylase
- EC
- 1.14.13.70
- UniProt
- Q96W81
- Ligands
- HEM, VNI
- Pockets
- 18 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 14-alpha sterol demethylase (EC 1.14.13.70) | protein | 470 | 52% helix, 13% strand | Q96W81 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- VNI · N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1083 | 0.87 | 0.87 | 81 | HEM, VNI |
| 2 | 1047 | 0.86 | 0.87 | 89 | HEM, VNI |
| 3 | 344 | 0.60 | 0.77 | 32 | empty |
| 4 | 170 | 0.59 | 0.82 | 19 | empty |
| 5 | 232 | 0.59 | 0.79 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 405 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4UYL · 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 Q96W81
- Elsewhere: RCSB PDB 4UYL · PDBe 4UYL · UniProt Q96W81
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