Chlorine in PDB 4zdy: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole, PDB code: 4zdy was solved by 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)	33.37 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.180, 67.070, 80.700, 90.00, 98.93, 90.00
R / Rfree (%)	19.1 / 22.9

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole (pdb code 4zdy). 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 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole, PDB code: 4zdy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole


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 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:25.9 occ:1.00 CL8 A:1YN602 0.0 25.9 1.0 C45 A:1YN602 1.7 22.6 1.0 C44 A:1YN602 2.7 24.8 1.0 C46 A:1YN602 2.7 23.6 1.0 O A:GLY310 3.5 25.7 1.0 C A:GLY310 3.5 24.6 1.0 CD1 A:ILE139 3.6 29.3 1.0 N A:VAL311 3.7 22.4 1.0 CA A:VAL311 3.9 25.2 1.0 CMD A:HEM601 3.9 17.3 1.0 C43 A:1YN602 4.0 25.6 1.0 C47 A:1YN602 4.0 22.9 1.0 CG1 A:ILE139 4.1 26.3 1.0 CG2 A:VAL311 4.1 21.2 1.0 CA A:GLY310 4.1 24.2 1.0 C2D A:HEM601 4.5 22.3 1.0 CG2 A:ILE139 4.5 26.0 1.0 C42 A:1YN602 4.5 23.4 1.0 CB A:VAL311 4.7 23.5 1.0 CHD A:HEM601 4.8 20.9 1.0 C1D A:HEM601 4.8 20.2 1.0 CB A:ILE139 5.0 25.1 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole


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 (Lanosterol 14-Alpha Demethylase) Y140F Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:30.3 occ:1.00 CL9 A:1YN602 0.0 30.3 1.0 C43 A:1YN602 1.7 25.6 1.0 C44 A:1YN602 2.7 24.8 1.0 C42 A:1YN602 2.7 23.4 1.0 O33 A:1YN602 3.0 29.5 1.0 C34 A:1YN602 3.1 26.7 1.0 CZ A:PHE236 3.3 34.3 1.0 C36 A:1YN602 3.3 23.7 1.0 CE1 A:PHE236 3.5 34.3 1.0 CZ A:PHE134 3.6 30.8 1.0 N41 A:1YN602 3.7 25.9 1.0 CA A:GLY314 3.8 26.6 1.0 N37 A:1YN602 3.8 25.2 1.0 C45 A:1YN602 3.9 22.6 1.0 C47 A:1YN602 4.0 22.9 1.0 N A:GLY314 4.1 24.3 1.0 C32 A:1YN602 4.3 29.9 1.0 CE2 A:PHE134 4.3 32.4 1.0 CE2 A:PHE236 4.4 33.1 1.0 C46 A:1YN602 4.5 23.6 1.0 CE1 A:PHE134 4.5 32.2 1.0 O A:GLY310 4.5 25.7 1.0 O35 A:1YN602 4.6 30.8 1.0 C A:MET313 4.7 27.3 1.0 CG A:MET313 4.8 29.8 1.0 CD1 A:PHE236 4.8 36.6 1.0 C40 A:1YN602 4.8 23.2 1.0 O A:MET313 4.9 25.8 1.0 C38 A:1YN602 4.9 21.6 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