Fluorine in PDB 4zdz: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Fluconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Fluconazole, PDB code: 4zdz was solved by A.Sagatova, M.V.Keniya, R.K.Wilson, 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)	30.50 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.910, 67.150, 81.140, 90.00, 99.39, 90.00
R / Rfree (%)	19.7 / 23.7

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F 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) Y140F Mutant Complexed with Fluconazole (pdb code 4zdz). 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) Y140F Mutant Complexed with Fluconazole, PDB code: 4zdz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F 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) Y140F Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:27.2 occ:1.00 F1 A:TPF602 0.0 27.2 1.0 C11 A:TPF602 1.4 29.0 1.0 C10 A:TPF602 2.3 27.6 1.0 C12 A:TPF602 2.3 27.8 1.0 O A:GLY310 3.3 31.2 1.0 C A:GLY310 3.4 30.8 1.0 C13 A:TPF602 3.6 28.1 1.0 C9 A:TPF602 3.6 29.8 1.0 N A:VAL311 3.7 30.7 1.0 CD1 A:ILE139 3.7 38.3 1.0 CA A:VAL311 3.8 30.8 1.0 CMD A:HEM601 4.1 22.1 1.0 C8 A:TPF602 4.1 27.7 1.0 CA A:GLY310 4.1 30.9 1.0 CG2 A:VAL311 4.2 22.9 1.0 CG1 A:ILE139 4.4 29.8 1.0 C2D A:HEM601 4.5 26.4 1.0 CG2 A:ILE139 4.5 29.3 1.0 F2 A:TPF602 4.7 26.9 1.0 CB A:VAL311 4.7 29.6 1.0 CE2 A:PHE134 4.7 36.3 1.0 C1D A:HEM601 4.9 21.2 1.0 CHD A:HEM601 4.9 23.3 1.0 C A:VAL311 5.0 29.8 1.0

Fluorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F 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) Y140F Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:26.9 occ:1.00 F2 A:TPF602 0.0 26.9 1.0 C13 A:TPF602 1.4 28.1 1.0 C12 A:TPF602 2.3 27.8 1.0 C8 A:TPF602 2.4 27.7 1.0 C1 A:TPF602 2.9 30.7 1.0 C2 A:TPF602 3.0 27.3 1.0 C5 A:TPF602 3.1 27.6 1.0 CZ A:PHE236 3.6 41.8 1.0 C11 A:TPF602 3.6 29.0 1.0 C9 A:TPF602 3.6 29.8 1.0 CA A:GLY314 3.7 30.1 1.0 CZ A:PHE134 3.7 31.2 1.0 N6 A:TPF602 3.7 28.2 1.0 N4 A:TPF602 3.8 28.4 1.0 N1 A:TPF602 4.1 31.0 1.0 CE1 A:PHE236 4.1 43.2 1.0 C10 A:TPF602 4.1 27.6 1.0 CE2 A:PHE134 4.2 36.3 1.0 N3 A:TPF602 4.2 33.3 1.0 N A:GLY314 4.3 30.1 1.0 O A:TPF602 4.3 28.1 1.0 CE2 A:PHE236 4.4 45.4 1.0 O A:GLY310 4.5 31.2 1.0 F1 A:TPF602 4.7 27.2 1.0 CE1 A:PHE134 4.8 34.6 1.0 C7 A:TPF602 4.9 23.3 1.0 C A:GLY314 5.0 27.7 1.0 C6 A:TPF602 5.0 24.1 1.0

A.A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.Tyndall, B.C.Monk. Triazole Resistance Mediated By Mutations of A Conserved Active Site Tyrosine in Fungal Lanosterol 14 Alpha-Demethylase. Sci Rep V. 6 26213 2016.
ISSN: ESSN 2045-2322
PubMed: 27188873
DOI: 10.1038/SREP26213