6CR2
Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | 14-alpha sterol demethylase Cyp51B | polymer | 477 | 54133.8 | 2 | UniProt (E9QY26) Pfam (PF00067) In PDB | Aspergillus fumigatus (Aspergillus fumigatus) | |
2 | A, B | PROTOPORPHYRIN IX CONTAINING FE | non-polymer | 616.5 | 2 | Chemie (HEM) | |||
3 | A, B | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide | non-polymer | 620.4 | 2 | Chemie (LFV) | |||
4 | water | water | 18.0 | 106 | Chemie (HOH) |
Sequence modifications
A, B: 51 - 518 (UniProt: E9QY26)
PDB | External Database | Details |
---|---|---|
Met 47 | - | expression tag |
Ala 48 | - | expression tag |
Lys 49 | - | expression tag |
Lys 50 | - | expression tag |
Thr 51 | Glu 51 | engineered mutation |
His 519 | - | expression tag |
His 520 | - | expression tag |
His 521 | - | expression tag |
His 522 | - | expression tag |
His 523 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 108267.7 | |
Non-Polymers* | Number of molecules | 4 |
Total formula weight | 2473.7 | |
All* | Total formula weight | 110741.4 |