Fluorine in PDB 5ese: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73R Mutant Complexed with Fluconazole

All present enzymatic activity of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73R Mutant Complexed with Fluconazole:
1.14.13.70;

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73R Mutant Complexed with Fluconazole, PDB code: 5ese 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)	29.49 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.350, 67.280, 81.020, 90.00, 99.24, 90.00
R / Rfree (%)	21 / 23.8

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73R 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) G73R Mutant Complexed with Fluconazole (pdb code 5ese). 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) G73R Mutant Complexed with Fluconazole, PDB code: 5ese:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73R 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) G73R Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:42.8 occ:1.00 F1 A:TPF602 0.0 42.8 1.0 C11 A:TPF602 1.4 44.6 1.0 C12 A:TPF602 2.3 39.2 1.0 C10 A:TPF602 2.3 43.7 1.0 O A:GLY310 3.4 42.8 1.0 CD1 A:ILE139 3.5 52.2 1.0 C A:GLY310 3.6 46.6 1.0 C13 A:TPF602 3.6 39.2 1.0 C9 A:TPF602 3.6 37.0 1.0 N A:VAL311 3.8 45.6 1.0 CA A:VAL311 3.9 46.7 1.0 CMD A:HEM601 4.0 32.2 1.0 C8 A:TPF602 4.1 38.7 1.0 CG2 A:ILE139 4.2 42.9 1.0 CG2 A:VAL311 4.2 44.0 1.0 CA A:GLY310 4.3 44.5 1.0 C2D A:HEM601 4.4 45.7 1.0 CG1 A:ILE139 4.5 48.1 1.0 CE2 A:PHE134 4.5 51.0 1.0 F2 A:TPF602 4.7 45.6 1.0 C1D A:HEM601 4.7 37.5 1.0 CB A:VAL311 4.8 46.1 1.0 CHD A:HEM601 4.9 38.3 1.0 C3D A:HEM601 5.0 43.6 1.0

Fluorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73R 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) G73R Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:45.6 occ:1.00 F2 A:TPF602 0.0 45.6 1.0 C13 A:TPF602 1.4 39.2 1.0 C12 A:TPF602 2.3 39.2 1.0 C8 A:TPF602 2.4 38.7 1.0 C1 A:TPF602 2.9 41.9 1.0 C2 A:TPF602 3.0 36.5 1.0 C5 A:TPF602 3.0 39.0 1.0 CZ A:PHE236 3.5 57.2 1.0 C11 A:TPF602 3.6 44.6 1.0 C9 A:TPF602 3.6 37.0 1.0 CZ A:PHE134 3.6 50.2 1.0 N6 A:TPF602 3.7 36.9 1.0 N4 A:TPF602 3.8 41.0 1.0 CA A:GLY314 3.8 42.4 1.0 C10 A:TPF602 4.1 43.7 1.0 N1 A:TPF602 4.2 36.2 1.0 CE2 A:PHE134 4.2 51.0 1.0 CE2 A:PHE236 4.2 53.7 1.0 CE1 A:PHE236 4.2 52.1 1.0 O A:TPF602 4.3 39.8 1.0 N3 A:TPF602 4.4 37.7 1.0 N A:GLY314 4.4 39.2 1.0 O A:GLY310 4.6 42.8 1.0 F1 A:TPF602 4.7 42.8 1.0 CE1 A:PHE134 4.8 49.6 1.0 CG2 A:THR130 4.8 49.5 1.0 C7 A:TPF602 4.9 36.2 1.0 C6 A:TPF602 5.0 42.8 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.