Fluorine in PDB 5esj: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole, PDB code: 5esj was solved by A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.A.Tyndall, B.C.Monk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.13 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.140, 67.100, 80.820, 90.00, 99.24, 90.00
R / Rfree (%)	19.9 / 23

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole (pdb code 5esj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole, PDB code: 5esj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:30.2 occ:1.00 F1 A:TPF602 0.0 30.2 1.0 C11 A:TPF602 1.4 30.8 1.0 C12 A:TPF602 2.3 28.3 1.0 C10 A:TPF602 2.3 29.7 1.0 O A:GLY310 3.4 32.9 1.0 C A:GLY310 3.6 31.9 1.0 C13 A:TPF602 3.6 27.4 1.0 C9 A:TPF602 3.6 27.4 1.0 CD1 A:ILE139 3.7 33.6 1.0 N A:VAL311 3.8 31.7 1.0 CA A:VAL311 3.9 34.1 1.0 CMD A:HEM601 4.0 18.9 1.0 C8 A:TPF602 4.1 27.8 1.0 CG2 A:VAL311 4.2 27.1 1.0 CG1 A:ILE139 4.3 30.3 1.0 CA A:GLY310 4.3 31.0 1.0 CG2 A:ILE139 4.3 29.6 1.0 C2D A:HEM601 4.3 27.8 1.0 F2 A:TPF602 4.7 30.8 1.0 CE2 A:PHE134 4.7 33.0 1.0 CB A:VAL311 4.8 34.6 1.0 C1D A:HEM601 4.8 23.9 1.0 CHD A:HEM601 4.9 23.7 1.0 CB A:ILE139 5.0 31.7 1.0

Fluorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:30.8 occ:1.00 F2 A:TPF602 0.0 30.8 1.0 C13 A:TPF602 1.3 27.4 1.0 C12 A:TPF602 2.3 28.3 1.0 C8 A:TPF602 2.4 27.8 1.0 C1 A:TPF602 2.9 31.4 1.0 C2 A:TPF602 3.0 29.4 1.0 C5 A:TPF602 3.0 27.7 1.0 C11 A:TPF602 3.6 30.8 1.0 C9 A:TPF602 3.6 27.4 1.0 CZ A:PHE134 3.6 33.3 1.0 CZ A:PHE236 3.6 44.9 1.0 CA A:GLY314 3.7 30.1 1.0 N6 A:TPF602 3.7 27.8 1.0 N4 A:TPF602 3.8 32.0 1.0 CE1 A:PHE236 4.0 44.1 1.0 CE2 A:PHE134 4.1 33.0 1.0 C10 A:TPF602 4.1 29.7 1.0 N1 A:TPF602 4.2 27.4 1.0 O A:TPF602 4.3 31.9 1.0 N A:GLY314 4.3 29.7 1.0 N3 A:TPF602 4.4 31.9 1.0 CE2 A:PHE236 4.5 48.8 1.0 O A:GLY310 4.5 32.9 1.0 F1 A:TPF602 4.7 30.2 1.0 CE1 A:PHE134 4.7 34.4 1.0 C7 A:TPF602 4.9 25.3 1.0 C A:GLY314 5.0 30.9 1.0 CG2 A:THR130 5.0 33.6 1.0

A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.A.Tyndall, B.C.Monk. Structures of Lanosterol 14-Alpha Demethylase Mutants. To Be Published.