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

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-Desthio-Prothioconazole, PDB code: 5eae 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)	38.92 / 2.11
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.900, 67.680, 81.030, 90.00, 99.38, 90.00
R / Rfree (%)	20.2 / 23.6

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-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 R-Desthio-Prothioconazole (pdb code 5eae). 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 R-Desthio-Prothioconazole, PDB code: 5eae:
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 R-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 R-Desthio-Prothioconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:37.6 occ:1.00 CL1 A:5L8601 0.0 37.6 1.0 C2 A:5L8601 1.7 31.7 1.0 C1 A:5L8601 2.7 30.1 1.0 C3 A:5L8601 2.7 31.8 1.0 C12 A:5L8601 3.1 29.9 1.0 CZ A:PHE236 3.4 45.8 1.0 N29 A:5L8601 3.5 34.5 1.0 C25 A:5L8601 3.5 32.5 1.0 CZ A:PHE134 3.6 38.5 1.0 N28 A:5L8601 3.9 32.8 1.0 CA A:GLY314 3.9 33.8 1.0 C15 A:5L8601 3.9 36.2 1.0 CE1 A:PHE236 3.9 49.7 1.0 C6 A:5L8601 4.0 31.1 1.0 C4 A:5L8601 4.0 30.1 1.0 CE2 A:PHE236 4.1 50.1 1.0 CL2 A:5L8601 4.2 40.6 1.0 N A:GLY314 4.2 33.6 1.0 C5 A:5L8601 4.5 36.2 1.0 CE2 A:PHE134 4.5 39.5 1.0 CE1 A:PHE134 4.5 38.2 1.0 CG A:MET313 4.6 46.8 1.0 C30 A:5L8601 4.6 28.5 1.0 C A:MET313 4.7 36.9 1.0 C17 A:5L8601 4.7 34.8 1.0 O A:MET313 4.8 34.2 1.0 O A:GLY310 4.9 36.1 1.0 CG2 A:THR130 4.9 41.8 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-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 R-Desthio-Prothioconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:40.6 occ:1.00 CL2 A:5L8601 0.0 40.6 1.0 C17 A:5L8601 1.8 34.8 1.0 C15 A:5L8601 2.7 36.2 1.0 C18 A:5L8601 2.8 35.4 1.0 C19 A:5L8601 2.8 38.3 1.0 C25 A:5L8601 2.8 32.5 1.0 C12 A:5L8601 3.3 29.9 1.0 CZ A:PHE236 3.6 45.8 1.0 O16 A:5L8601 4.0 32.2 1.0 CD2 A:LEU380 4.2 35.7 1.0 CL1 A:5L8601 4.2 37.6 1.0 N28 A:5L8601 4.2 32.8 1.0 CD2 A:LEU129 4.4 53.8 1.0 CE2 A:PHE236 4.4 50.1 1.0 CE1 A:PHE236 4.4 49.7 1.0 SD A:MET509 4.5 66.3 1.0 C3 A:5L8601 4.5 31.8 1.0 O A:HOH802 4.9 45.8 1.0 C2 A:5L8601 5.0 31.7 1.0 CB A:MET509 5.0 57.6 1.0 N29 A:5L8601 5.0 34.5 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