Fluorine in PDB 4ze3: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Fluconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Fluconazole, PDB code: 4ze3 was solved by A.Sagatova, M.V.Keniya, R.Wilson, B.C.Monk, J.D.A.Tyndall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.52 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.490, 64.840, 81.030, 90.00, 98.18, 90.00
R / Rfree (%)	19.2 / 22.7

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H 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) Y140H Mutant Complexed with Fluconazole (pdb code 4ze3). 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) Y140H Mutant Complexed with Fluconazole, PDB code: 4ze3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H 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) Y140H Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:32.7 occ:1.00 F1 A:TPF602 0.0 32.7 1.0 C11 A:TPF602 1.4 31.4 1.0 C12 A:TPF602 2.3 32.0 1.0 C10 A:TPF602 2.3 30.6 1.0 O A:GLY310 3.6 27.4 1.0 CD1 A:ILE139 3.6 35.5 1.0 C13 A:TPF602 3.6 32.0 1.0 C A:GLY310 3.6 29.7 1.0 C9 A:TPF602 3.6 30.6 1.0 N A:VAL311 3.7 29.5 1.0 CA A:VAL311 3.9 30.0 1.0 CMD A:HEM601 4.1 26.5 1.0 C8 A:TPF602 4.1 32.6 1.0 CG2 A:VAL311 4.2 34.1 1.0 CG1 A:ILE139 4.2 35.5 1.0 CA A:GLY310 4.3 30.1 1.0 CG2 A:ILE139 4.4 31.8 1.0 C2D A:HEM601 4.4 28.5 1.0 CE2 A:PHE134 4.6 38.5 1.0 F2 A:TPF602 4.7 33.6 1.0 CB A:VAL311 4.7 33.0 1.0 C1D A:HEM601 4.8 20.9 1.0 CHD A:HEM601 4.8 23.2 1.0 CB A:ILE139 5.0 35.7 1.0 C A:VAL311 5.0 31.6 1.0

Fluorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H 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) Y140H Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:33.6 occ:1.00 F2 A:TPF602 0.0 33.6 1.0 C13 A:TPF602 1.4 32.0 1.0 C12 A:TPF602 2.3 32.0 1.0 C8 A:TPF602 2.4 32.6 1.0 C1 A:TPF602 2.9 35.6 1.0 C5 A:TPF602 3.0 31.7 1.0 C2 A:TPF602 3.1 37.0 1.0 N6 A:TPF602 3.3 32.1 1.0 N4 A:TPF602 3.5 34.0 1.0 CA A:GLY314 3.5 29.9 1.0 C11 A:TPF602 3.6 31.4 1.0 CZ A:PHE236 3.6 53.1 1.0 C9 A:TPF602 3.6 30.6 1.0 CZ A:PHE134 3.7 36.1 1.0 CE1 A:PHE236 4.0 52.0 1.0 C10 A:TPF602 4.1 30.6 1.0 N A:GLY314 4.2 31.9 1.0 N1 A:TPF602 4.2 36.8 1.0 CE2 A:PHE134 4.3 38.5 1.0 O A:TPF602 4.3 34.6 1.0 N3 A:TPF602 4.3 37.0 1.0 C7 A:TPF602 4.4 26.4 1.0 CE2 A:PHE236 4.5 51.8 1.0 O A:GLY310 4.6 27.4 1.0 F1 A:TPF602 4.7 32.7 1.0 C6 A:TPF602 4.7 25.2 1.0 C A:GLY314 4.8 32.4 1.0 CE1 A:PHE134 4.8 38.1 1.0 CG2 A:THR130 4.8 37.5 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