Fluorine in PDB 5hs1: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole, PDB code: 5hs1 was solved by M.Sabherwal, 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)	51.55 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.010, 67.320, 81.090, 90.00, 98.67, 90.00
R / Rfree (%)	20.4 / 23.8

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole 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) Complexed with Voriconazole (pdb code 5hs1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole, PDB code: 5hs1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole


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) Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:29.4 occ:1.00 F1 A:VOR602 0.0 29.4 1.0 C16 A:VOR602 1.3 26.4 1.0 C19 A:VOR602 2.3 22.8 1.0 C13 A:VOR602 2.4 26.9 1.0 C10 A:VOR602 2.9 24.9 1.0 C11 A:VOR602 3.0 27.6 1.0 C12 A:VOR602 3.1 26.4 1.0 CZ A:PHE236 3.3 42.8 1.0 C22 A:VOR602 3.6 28.4 1.0 N7 A:VOR602 3.6 27.4 1.0 C17 A:VOR602 3.6 26.9 1.0 N5 A:VOR602 3.7 28.9 1.0 CA A:GLY314 3.8 27.9 1.0 CE2 A:PHE236 3.8 53.0 1.0 C14 A:VOR602 3.8 30.2 1.0 CZ A:PHE134 3.9 34.8 1.0 C20 A:VOR602 4.1 27.0 1.0 CE1 A:PHE236 4.2 45.9 1.0 C15 A:VOR602 4.2 27.7 1.0 O4 A:VOR602 4.3 26.5 1.0 N A:GLY314 4.4 28.6 1.0 N6 A:VOR602 4.4 29.0 1.0 CE2 A:PHE134 4.6 34.6 1.0 F3 A:VOR602 4.7 31.2 1.0 C25 A:VOR602 4.7 24.8 1.0 C21 A:VOR602 4.8 26.3 1.0 O A:GLY310 4.9 30.8 1.0 CE1 A:PHE134 4.9 34.1 1.0

Fluorine binding site 2 out of 3 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole


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) Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:36.1 occ:1.00 F2 A:VOR602 0.0 36.1 1.0 C18 A:VOR602 1.4 29.5 1.0 C23 A:VOR602 2.4 27.6 1.0 C15 A:VOR602 2.4 27.7 1.0 O4 A:VOR602 2.9 26.5 1.0 C14 A:VOR602 3.0 30.2 1.0 C11 A:VOR602 3.0 27.6 1.0 O A:HOH726 3.0 27.3 1.0 OH A:TYR126 3.2 34.0 1.0 CZ A:TYR126 3.2 33.3 1.0 CE1 A:TYR126 3.3 34.6 1.0 C10 A:VOR602 3.5 24.9 1.0 N9 A:VOR602 3.6 30.7 1.0 N6 A:VOR602 3.6 29.0 1.0 CD1 A:LEU383 3.7 27.1 1.0 CE2 A:TYR126 4.0 31.3 1.0 O1A A:HEM601 4.0 30.8 1.0 C24 A:VOR602 4.0 30.4 1.0 CD1 A:TYR126 4.1 35.1 1.0 C12 A:VOR602 4.3 26.4 1.0 CBA A:HEM601 4.6 24.5 1.0 CD2 A:TYR126 4.7 34.3 1.0 CD1 A:LEU380 4.7 26.8 1.0 C13 A:VOR602 4.7 26.9 1.0 CGA A:HEM601 4.7 28.7 1.0 CG A:TYR126 4.7 34.0 1.0 O A:SER382 4.8 31.2 1.0 CG A:LEU383 5.0 30.0 1.0

Fluorine binding site 3 out of 3 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:31.2 occ:1.00 F3 A:VOR602 0.0 31.2 1.0 C22 A:VOR602 1.4 28.4 1.0 C19 A:VOR602 2.3 22.8 1.0 C20 A:VOR602 2.3 27.0 1.0 O A:GLY310 3.4 30.8 1.0 C16 A:VOR602 3.6 26.4 1.0 C17 A:VOR602 3.6 26.9 1.0 CD1 A:ILE139 3.6 33.8 1.0 C A:GLY310 3.7 29.5 1.0 CMD A:HEM601 4.0 21.2 1.0 N A:VAL311 4.0 30.7 1.0 C13 A:VOR602 4.1 26.9 1.0 CA A:VAL311 4.2 30.9 1.0 CG2 A:ILE139 4.3 30.3 1.0 CA A:GLY310 4.4 32.2 1.0 C2D A:HEM601 4.4 29.1 1.0 CE2 A:PHE134 4.4 34.6 1.0 CG1 A:ILE139 4.5 31.7 1.0 CG2 A:VAL311 4.6 27.4 1.0 F1 A:VOR602 4.7 29.4 1.0 C1D A:HEM601 4.7 25.2 1.0 CZ A:PHE134 4.8 34.8 1.0 CHD A:HEM601 4.8 28.1 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