Fluorine in PDB 5esm: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I Mutant Complexed with Fluconazole

All present enzymatic activity of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I Mutant Complexed with Fluconazole:
1.14.13.70;

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I Mutant Complexed with Fluconazole, PDB code: 5esm 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)	29.91 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	79.370, 67.640, 81.040, 90.00, 99.77, 90.00
R / Rfree (%)	20.3 / 23.3

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I 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) T322I Mutant Complexed with Fluconazole (pdb code 5esm). 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) T322I Mutant Complexed with Fluconazole, PDB code: 5esm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I 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) T322I Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:38.4 occ:1.00 F1 A:TPF602 0.0 38.4 1.0 C11 A:TPF602 1.4 37.8 1.0 C12 A:TPF602 2.3 34.4 1.0 C10 A:TPF602 2.3 38.0 1.0 O A:GLY310 3.4 39.1 1.0 C13 A:TPF602 3.6 34.9 1.0 C9 A:TPF602 3.6 35.1 1.0 C A:GLY310 3.6 40.8 1.0 CD1 A:ILE139 3.7 49.2 1.0 N A:VAL311 4.0 39.3 1.0 CMD A:HEM601 4.1 30.8 1.0 C8 A:TPF602 4.1 35.5 1.0 CA A:VAL311 4.1 42.0 1.0 CG2 A:ILE139 4.2 43.0 1.0 CG1 A:ILE139 4.3 45.2 1.0 CA A:GLY310 4.3 39.7 1.0 C2D A:HEM601 4.4 34.1 1.0 CG2 A:VAL311 4.5 38.9 1.0 CE2 A:PHE134 4.5 42.9 1.0 F2 A:TPF602 4.7 38.5 1.0 C1D A:HEM601 4.8 33.6 1.0 CB A:ILE139 4.9 40.0 1.0 CHD A:HEM601 4.9 32.4 1.0 CZ A:PHE134 5.0 41.9 1.0 CB A:VAL311 5.0 40.6 1.0

Fluorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I 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) T322I Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:38.5 occ:1.00 F2 A:TPF602 0.0 38.5 1.0 C13 A:TPF602 1.4 34.9 1.0 C12 A:TPF602 2.3 34.4 1.0 C8 A:TPF602 2.4 35.5 1.0 C1 A:TPF602 2.9 38.4 1.0 C5 A:TPF602 3.0 35.4 1.0 C2 A:TPF602 3.0 33.5 1.0 CZ A:PHE236 3.4 46.7 1.0 C11 A:TPF602 3.6 37.8 1.0 N6 A:TPF602 3.6 35.7 1.0 C9 A:TPF602 3.6 35.1 1.0 N4 A:TPF602 3.6 38.0 1.0 CZ A:PHE134 3.7 41.9 1.0 CA A:GLY314 3.8 40.0 1.0 CE1 A:PHE236 4.0 47.8 1.0 C10 A:TPF602 4.1 38.0 1.0 N1 A:TPF602 4.1 38.4 1.0 N3 A:TPF602 4.2 40.5 1.0 CE2 A:PHE236 4.2 52.0 1.0 O A:TPF602 4.3 36.1 1.0 CE2 A:PHE134 4.3 42.9 1.0 N A:GLY314 4.4 36.2 1.0 F1 A:TPF602 4.7 38.4 1.0 O A:GLY310 4.7 39.1 1.0 C7 A:TPF602 4.7 35.0 1.0 CE1 A:PHE134 4.8 45.8 1.0 C6 A:TPF602 4.8 35.5 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.