5TZ1
Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1)
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | Sterol 14-alpha demethylase | polymer | 490 | 56435.2 | 2 | UniProt (Q9P4W0) Pfam (PF00067) UniProt (by SIFTS) (P10613) In PDB | Candida albicans (Yeast) | CYP51, Cytochrome P-450 lanosterol 14-alpha-demethylase |
2 | A, B | PROTOPORPHYRIN IX CONTAINING FE | non-polymer | 616.5 | 2 | Chemie (HEM) | |||
3 | A, B | (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 | non-polymer | 527.4 | 2 | Chemie (VT1) | |||
4 | water | water | 18.0 | 316 | Chemie (HOH) |
Sequence modifications
A, B: 48 - 528 (UniProt: Q9P4W0)
PDB | External Database | Details |
---|---|---|
Met 43 | - | expression tag |
Ala 44 | - | expression tag |
Lys 45 | - | expression tag |
Lys 46 | - | expression tag |
Thr 47 | - | expression tag |
Pro 48 | Ala 48 | engineered mutation |
Leu 263 | Ser 263 | engineered mutation |
His 529 | - | expression tag |
His 530 | - | expression tag |
His 531 | - | expression tag |
His 532 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 112870.4 | |
Non-Polymers* | Number of molecules | 4 |
Total formula weight | 2287.8 | |
All* | Total formula weight | 115158.1 |