Fluorine in PDB 5eaf: Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole, PDB code: 5eaf was solved by J.D.A.Tyndall, M.Sabherwal, A.A.Sagatova, M.V.Keniya, R.K.Wilson, M.V.Woods, B.C.Monk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.90 / 2.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	67.560, 79.600, 81.130, 99.96, 90.00, 90.00
R / Rfree (%)	20.9 / 25.8

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Fluorine atom in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole (pdb code 5eaf). 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 Complexed with the Plant Pathogen Inhibitor Fluquinconazole, PDB code: 5eaf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole


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 Complexed with the Plant Pathogen Inhibitor Fluquinconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:63.7 occ:1.00 F7 A:FQC602 0.0 63.7 1.0 C5 A:FQC602 1.4 58.8 1.0 C6 A:FQC602 2.3 55.1 1.0 C4 A:FQC602 2.3 54.3 1.0 CD1 A:TYR126 3.2 54.7 1.0 CE1 A:TYR126 3.2 53.5 1.0 CD2 A:LEU129 3.6 68.2 1.0 C3 A:FQC602 3.6 52.7 1.0 C1 A:FQC602 3.6 51.3 1.0 CZ A:PHE241 3.8 76.6 1.0 CE A:MET509 4.0 72.5 1.0 C2 A:FQC602 4.1 51.1 1.0 CG A:TYR126 4.1 56.6 1.0 CE2 A:PHE241 4.2 81.3 1.0 CZ A:TYR126 4.2 55.1 1.0 CE2 A:PHE384 4.4 65.8 1.0 CD2 A:PHE384 4.5 60.2 1.0 C8 A:FQC602 4.8 49.4 1.0 CB A:TYR126 4.8 53.8 1.0 CG A:LEU129 4.9 71.2 1.0 OH A:TYR126 4.9 51.3 1.0 CD2 A:TYR126 5.0 53.8 1.0 SD A:MET509 5.0 89.1 1.0 CE1 A:PHE241 5.0 71.1 1.0 CE2 A:TYR126 5.0 54.2 1.0

Fluorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole


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 Complexed with the Plant Pathogen Inhibitor Fluquinconazole within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:65.2 occ:1.00 F7 B:FQC602 0.0 65.2 1.0 C5 B:FQC602 1.4 60.6 1.0 C4 B:FQC602 2.3 55.6 1.0 C6 B:FQC602 2.3 58.2 1.0 CE1 B:TYR126 3.1 49.3 1.0 CD1 B:TYR126 3.2 54.0 1.0 C3 B:FQC602 3.6 56.5 1.0 C1 B:FQC602 3.6 50.9 1.0 CZ B:PHE241 3.7 87.5 1.0 CD2 B:LEU129 4.0 72.3 1.0 CZ B:TYR126 4.0 54.0 1.0 C2 B:FQC602 4.1 54.7 1.0 CG B:TYR126 4.2 56.9 1.0 CE2 B:PHE384 4.3 66.0 1.0 CD2 B:PHE384 4.4 60.4 1.0 CE1 B:PHE241 4.4 86.4 1.0 SD B:MET509 4.4 99.8 1.0 OH B:TYR126 4.6 51.7 1.0 CE2 B:PHE241 4.6 93.9 1.0 C8 B:FQC602 4.8 51.0 1.0 CE2 B:TYR126 4.9 49.6 1.0 CD2 B:TYR126 5.0 54.2 1.0

J.D.Tyndall, M.Sabherwal, A.A.Sagatova, M.V.Keniya, J.Negroni, R.K.Wilson, M.A.Woods, K.Tietjen, B.C.Monk. Structural and Functional Elucidation of Yeast Lanosterol 14 Alpha-Demethylase in Complex with Agrochemical Antifungals. Plos One V. 11 67485 2016.
ISSN: ESSN 1932-6203
PubMed: 27907120
DOI: 10.1371/JOURNAL.PONE.0167485