5TZ1
Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0001766 | biological_process | membrane raft polarization |
| A | 0004497 | molecular_function | monooxygenase activity |
| A | 0005506 | molecular_function | iron ion binding |
| A | 0005783 | cellular_component | endoplasmic reticulum |
| A | 0005789 | cellular_component | endoplasmic reticulum membrane |
| A | 0005886 | cellular_component | plasma membrane |
| A | 0006696 | biological_process | ergosterol biosynthetic process |
| A | 0007032 | biological_process | endosome organization |
| A | 0008398 | molecular_function | sterol 14-demethylase activity |
| A | 0016020 | cellular_component | membrane |
| A | 0016126 | biological_process | sterol biosynthetic process |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016705 | molecular_function | oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| A | 0020037 | molecular_function | heme binding |
| A | 0032541 | cellular_component | cortical endoplasmic reticulum |
| A | 0036187 | biological_process | cell growth mode switching, budding to filamentous |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0097038 | cellular_component | perinuclear endoplasmic reticulum |
| B | 0001766 | biological_process | membrane raft polarization |
| B | 0004497 | molecular_function | monooxygenase activity |
| B | 0005506 | molecular_function | iron ion binding |
| B | 0005783 | cellular_component | endoplasmic reticulum |
| B | 0005789 | cellular_component | endoplasmic reticulum membrane |
| B | 0005886 | cellular_component | plasma membrane |
| B | 0006696 | biological_process | ergosterol biosynthetic process |
| B | 0007032 | biological_process | endosome organization |
| B | 0008398 | molecular_function | sterol 14-demethylase activity |
| B | 0016020 | cellular_component | membrane |
| B | 0016126 | biological_process | sterol biosynthetic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016705 | molecular_function | oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| B | 0020037 | molecular_function | heme binding |
| B | 0032541 | cellular_component | cortical endoplasmic reticulum |
| B | 0036187 | biological_process | cell growth mode switching, budding to filamentous |
| B | 0046872 | molecular_function | metal ion binding |
| B | 0097038 | cellular_component | perinuclear endoplasmic reticulum |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 21 |
| Details | binding site for residue HEM A 601 |
| Chain | Residue |
| A | TYR118 |
| A | PRO375 |
| A | ILE379 |
| A | ARG381 |
| A | PRO462 |
| A | PHE463 |
| A | GLY464 |
| A | HIS468 |
| A | CYS470 |
| A | ILE471 |
| A | GLY472 |
| A | TYR132 |
| A | VT1602 |
| A | HOH738 |
| A | LEU139 |
| A | LYS143 |
| A | ILE304 |
| A | GLY308 |
| A | THR311 |
| A | THR315 |
| A | MET374 |
| site_id | AC2 |
| Number of Residues | 14 |
| Details | binding site for residue VT1 A 602 |
| Chain | Residue |
| A | TYR64 |
| A | PHE126 |
| A | TYR132 |
| A | PHE228 |
| A | GLY303 |
| A | GLY307 |
| A | THR311 |
| A | LEU376 |
| A | HIS377 |
| A | SER378 |
| A | PHE380 |
| A | MET508 |
| A | HEM601 |
| A | HOH738 |
| site_id | AC3 |
| Number of Residues | 19 |
| Details | binding site for residue HEM B 601 |
| Chain | Residue |
| B | TYR118 |
| B | TYR132 |
| B | LEU139 |
| B | LYS143 |
| B | GLY308 |
| B | THR311 |
| B | ILE379 |
| B | ARG381 |
| B | PRO462 |
| B | PHE463 |
| B | GLY464 |
| B | HIS468 |
| B | CYS470 |
| B | ILE471 |
| B | GLY472 |
| B | ALA476 |
| B | VT1602 |
| B | HOH761 |
| B | HOH767 |
| site_id | AC4 |
| Number of Residues | 15 |
| Details | binding site for residue VT1 B 602 |
| Chain | Residue |
| B | TYR64 |
| B | TYR118 |
| B | ILE131 |
| B | TYR132 |
| B | PHE228 |
| B | PRO230 |
| B | GLY303 |
| B | GLY307 |
| B | THR311 |
| B | HIS377 |
| B | SER378 |
| B | PHE380 |
| B | MET508 |
| B | HEM601 |
| B | HOH761 |
Functional Information from PROSITE/UniProt
| site_id | PS00086 |
| Number of Residues | 10 |
| Details | CYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FGgGRHRCIG |
| Chain | Residue | Details |
| A | PHE463-GLY472 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0007744|PDB:5TZ1 |
| Chain | Residue | Details |
| B | TYR64 | |
| B | HIS377 | |
| A | TYR64 | |
| A | HIS377 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0007744|PDB:5V5Z |
| Chain | Residue | Details |
| A | TYR118 | |
| B | TYR118 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0007744|PDB:5FSA |
| Chain | Residue | Details |
| A | GLY307 | |
| B | GLY307 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | BINDING: axial binding residue => ECO:0007744|PDB:5FSA, ECO:0007744|PDB:5TZ1, ECO:0007744|PDB:5V5Z |
| Chain | Residue | Details |
| A | CYS470 | |
| B | CYS470 |
