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
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004497 | molecular_function | monooxygenase activity |
| A | 0005506 | molecular_function | iron ion binding |
| A | 0016705 | molecular_function | oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| A | 0020037 | molecular_function | heme binding |
| B | 0004497 | molecular_function | monooxygenase activity |
| B | 0005506 | molecular_function | iron ion binding |
| B | 0016705 | molecular_function | oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| B | 0020037 | molecular_function | heme binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 18 |
| Details | binding site for residue HEM A 601 |
| Chain | Residue |
| A | TYR122 |
| A | PRO455 |
| A | PHE456 |
| A | GLY457 |
| A | HIS461 |
| A | CYS463 |
| A | GLY465 |
| A | ALA469 |
| A | LFV602 |
| A | HOH701 |
| A | TYR136 |
| A | LYS147 |
| A | LEU304 |
| A | SER311 |
| A | PRO372 |
| A | ILE373 |
| A | ILE376 |
| A | ARG378 |
| site_id | AC2 |
| Number of Residues | 11 |
| Details | binding site for residue LFV A 602 |
| Chain | Residue |
| A | VAL121 |
| A | TYR122 |
| A | PHE130 |
| A | PHE229 |
| A | PHE234 |
| A | ALA303 |
| A | MET306 |
| A | ALA307 |
| A | LEU503 |
| A | PHE504 |
| A | HEM601 |
| site_id | AC3 |
| Number of Residues | 15 |
| Details | binding site for residue HEM B 601 |
| Chain | Residue |
| B | TYR136 |
| B | LYS147 |
| B | LEU304 |
| B | SER311 |
| B | PRO372 |
| B | ILE373 |
| B | ILE376 |
| B | ARG378 |
| B | PRO455 |
| B | PHE456 |
| B | GLY457 |
| B | HIS461 |
| B | CYS463 |
| B | GLY465 |
| B | LFV602 |
| site_id | AC4 |
| Number of Residues | 15 |
| Details | binding site for residue LFV B 602 |
| Chain | Residue |
| B | VAL121 |
| B | TYR122 |
| B | PRO124 |
| B | LEU125 |
| B | PHE130 |
| B | PHE229 |
| B | ASN233 |
| B | PHE234 |
| B | MET235 |
| B | PRO237 |
| B | TRP238 |
| B | ALA303 |
| B | MET306 |
| B | ALA307 |
| B | HEM601 |
Functional Information from PROSITE/UniProt
| site_id | PS00086 |
| Number of Residues | 10 |
| Details | CYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FGaGRHRCIG |
| Chain | Residue | Details |
| A | PHE456-GLY465 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | Binding site: {"description":"axial binding residue","evidences":[{"source":"PDB","id":"4UYL","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4UYM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5FRB","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
