Chlorine in PDB 5ead: Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor S-Desthio-Prothioconazole

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor S-Desthio-Prothioconazole, PDB code: 5ead 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)	30.27 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.270, 67.180, 80.910, 90.00, 99.09, 90.00
R / Rfree (%)	19.5 / 22.5

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor S-Desthio-Prothioconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor S-Desthio-Prothioconazole (pdb code 5ead). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor S-Desthio-Prothioconazole, PDB code: 5ead:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor S-Desthio-Prothioconazole


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 S-Desthio-Prothioconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:42.4 occ:1.00 CL1 A:5L9602 0.0 42.4 1.0 C2 A:5L9602 1.7 33.1 1.0 C1 A:5L9602 2.7 35.1 1.0 C3 A:5L9602 2.7 28.6 1.0 C12 A:5L9602 3.0 28.2 1.0 CZ A:PHE236 3.2 44.4 1.0 C25 A:5L9602 3.3 29.4 1.0 CE2 A:PHE236 3.7 47.4 1.0 C15 A:5L9602 3.8 27.3 1.0 SD A:MET509 3.9 67.8 1.0 C6 A:5L9602 4.0 34.8 1.0 C4 A:5L9602 4.0 29.8 1.0 CE1 A:PHE236 4.0 48.0 1.0 CD2 A:LEU129 4.4 56.0 1.0 CL2 A:5L9602 4.5 31.8 1.0 C5 A:5L9602 4.5 30.3 1.0 CD2 A:LEU380 4.6 32.8 1.0 N28 A:5L9602 4.6 33.5 1.0 O A:MET509 4.6 46.6 1.0 C17 A:5L9602 4.7 30.2 1.0 CE A:MET509 4.8 53.1 1.0 CB A:MET509 4.8 53.9 1.0 O16 A:5L9602 4.9 28.9 1.0 CD2 A:PHE236 4.9 52.5 1.0 CG A:MET509 5.0 55.3 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor S-Desthio-Prothioconazole


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 S-Desthio-Prothioconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:31.8 occ:1.00 CL2 A:5L9602 0.0 31.8 1.0 C17 A:5L9602 1.8 30.2 1.0 C18 A:5L9602 2.7 32.6 1.0 C19 A:5L9602 2.7 29.8 1.0 C15 A:5L9602 2.8 27.3 1.0 C25 A:5L9602 3.1 29.4 1.0 C12 A:5L9602 3.3 28.2 1.0 N29 A:5L9602 3.5 30.6 1.0 N28 A:5L9602 3.6 33.5 1.0 CZ A:PHE134 3.8 34.9 1.0 CA A:GLY314 4.0 32.2 1.0 O16 A:5L9602 4.0 28.9 1.0 CE2 A:PHE134 4.1 35.3 1.0 CZ A:PHE236 4.2 44.4 1.0 CL1 A:5L9602 4.5 42.4 1.0 C30 A:5L9602 4.5 25.8 1.0 C32 A:5L9602 4.6 27.5 1.0 N A:GLY314 4.6 31.0 1.0 O A:GLY310 4.7 33.1 1.0 C3 A:5L9602 4.7 28.6 1.0 CG2 A:THR130 4.8 35.0 1.0 CE1 A:PHE236 4.8 48.0 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