Chlorine 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:

Fluorine	(F)	2 atoms
Iron	(Fe)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole, PDB code: 5eaf:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl602 b:47.5 occ:1.00 CL1 A:FQC602 0.0 47.5 1.0 C19 A:FQC602 1.7 46.1 1.0 C20 A:FQC602 2.7 43.9 1.0 C18 A:FQC602 2.7 43.7 1.0 N9 A:FQC602 3.0 47.2 1.0 N13 A:FQC602 3.3 44.6 1.0 O17 A:FQC602 3.4 57.2 1.0 C8 A:FQC602 3.5 49.4 1.0 CA A:GLY314 3.6 51.6 1.0 CZ A:PHE134 3.7 51.5 1.0 CZ A:PHE236 3.7 67.0 1.0 C10 A:FQC602 3.8 47.3 1.0 N A:GLY314 3.9 50.3 1.0 C21 A:FQC602 4.0 48.0 1.0 C23 A:FQC602 4.0 44.2 1.0 N12 A:FQC602 4.0 43.8 1.0 CE1 A:PHE236 4.1 70.1 1.0 C A:MET313 4.3 54.8 1.0 CG A:MET313 4.3 61.4 1.0 C14 A:FQC602 4.4 44.9 1.0 C22 A:FQC602 4.5 45.0 1.0 CE2 A:PHE236 4.5 72.8 1.0 CE2 A:PHE134 4.5 54.4 1.0 O A:MET313 4.5 58.3 1.0 C1 A:FQC602 4.6 51.3 1.0 CE1 A:PHE134 4.6 54.0 1.0 CB A:MET313 4.7 58.5 1.0 O A:GLY310 4.7 54.4 1.0 N11 A:FQC602 4.8 48.0 1.0 C A:GLY314 4.9 52.6 1.0

Chlorine binding site 2 out of 4 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 A:Cl602 b:51.1 occ:1.00 CL2 A:FQC602 0.0 51.1 1.0 C21 A:FQC602 1.7 48.0 1.0 C20 A:FQC602 2.7 43.9 1.0 C22 A:FQC602 2.7 45.0 1.0 O A:GLY310 3.4 54.4 1.0 C A:GLY310 3.5 53.9 1.0 CD1 A:ILE139 3.6 48.4 1.0 N A:VAL311 3.9 46.1 1.0 CMD A:HEM601 3.9 40.5 1.0 C19 A:FQC602 4.0 46.1 1.0 C23 A:FQC602 4.0 44.2 1.0 CA A:GLY310 4.1 45.2 1.0 CA A:VAL311 4.1 49.3 1.0 CG1 A:ILE139 4.2 52.8 1.0 CG2 A:ILE139 4.4 43.8 1.0 C18 A:FQC602 4.5 43.7 1.0 C2D A:HEM601 4.5 45.3 1.0 CG2 A:VAL311 4.7 47.5 1.0 CE2 A:PHE134 4.7 54.4 1.0 CHD A:HEM601 4.9 45.1 1.0 C1D A:HEM601 5.0 45.0 1.0 CB A:ILE139 5.0 49.8 1.0

Chlorine binding site 3 out of 4 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:49.9 occ:1.00 CL1 B:FQC602 0.0 49.9 1.0 C19 B:FQC602 1.7 45.5 1.0 C20 B:FQC602 2.7 40.9 1.0 C18 B:FQC602 2.7 44.0 1.0 N9 B:FQC602 3.0 44.5 1.0 O17 B:FQC602 3.4 54.7 1.0 C8 B:FQC602 3.4 51.0 1.0 N13 B:FQC602 3.5 45.2 1.0 CZ B:PHE236 3.6 58.5 1.0 CZ B:PHE134 3.6 55.6 1.0 CA B:GLY314 3.7 49.9 1.0 C10 B:FQC602 3.8 51.9 1.0 CE1 B:PHE236 3.9 64.6 1.0 C21 B:FQC602 3.9 46.4 1.0 C23 B:FQC602 4.0 41.6 1.0 N B:GLY314 4.0 46.0 1.0 N12 B:FQC602 4.1 49.2 1.0 CG B:MET313 4.4 58.4 1.0 CE2 B:PHE134 4.4 58.6 1.0 C B:MET313 4.4 53.7 1.0 CE2 B:PHE236 4.5 65.2 1.0 C22 B:FQC602 4.5 44.2 1.0 CE1 B:PHE134 4.5 53.0 1.0 C1 B:FQC602 4.5 50.9 1.0 C14 B:FQC602 4.6 46.3 1.0 O B:MET313 4.6 54.9 1.0 CB B:MET313 4.8 55.7 1.0 N11 B:FQC602 4.8 54.7 1.0 O B:GLY310 4.8 51.7 1.0 CD1 B:PHE236 4.9 65.7 1.0

Chlorine binding site 4 out of 4 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Fluquinconazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:48.5 occ:1.00 CL2 B:FQC602 0.0 48.5 1.0 C21 B:FQC602 1.7 46.4 1.0 C20 B:FQC602 2.7 40.9 1.0 C22 B:FQC602 2.7 44.2 1.0 O B:GLY310 3.4 51.7 1.0 C B:GLY310 3.5 50.2 1.0 CD1 B:ILE139 3.7 51.3 1.0 N B:VAL311 3.8 44.5 1.0 CMD B:HEM601 3.9 41.4 1.0 C19 B:FQC602 4.0 45.5 1.0 C23 B:FQC602 4.0 41.6 1.0 CA B:VAL311 4.0 45.7 1.0 CA B:GLY310 4.1 44.3 1.0 CG1 B:ILE139 4.4 52.6 1.0 CG2 B:ILE139 4.5 50.8 1.0 C18 B:FQC602 4.5 44.0 1.0 C2D B:HEM601 4.6 45.4 1.0 CG2 B:VAL311 4.6 48.6 1.0 CE2 B:PHE134 4.8 58.6 1.0 CHD B:HEM601 4.8 47.5 1.0 C1D B:HEM601 5.0 46.9 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