Chlorine in PDB 4ze2: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Itraconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Itraconazole, PDB code: 4ze2 was solved by A.Sagatova, M.V.Keniya, R.Wilson, B.C.Monk, J.D.A.Tyndall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.04 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.830, 66.670, 81.010, 90.00, 98.88, 90.00
R / Rfree (%)	18.8 / 23.3

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H 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) Y140H Mutant Complexed with Itraconazole (pdb code 4ze2). 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) Y140H Mutant Complexed with Itraconazole, PDB code: 4ze2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H 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) Y140H Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:43.4 occ:1.00 CL8 A:1YN602 0.0 43.4 1.0 C45 A:1YN602 1.7 40.2 1.0 C44 A:1YN602 2.7 41.3 1.0 C46 A:1YN602 2.7 42.4 1.0 O A:GLY310 3.5 40.1 1.0 C A:GLY310 3.5 41.0 1.0 CD1 A:ILE139 3.7 48.1 1.0 N A:VAL311 3.7 36.5 1.0 CA A:VAL311 3.9 40.1 1.0 CMD A:HEM601 3.9 27.5 1.0 C43 A:1YN602 4.0 42.3 1.0 C47 A:1YN602 4.0 40.9 1.0 CA A:GLY310 4.2 40.0 1.0 CG2 A:VAL311 4.2 32.0 1.0 CG1 A:ILE139 4.4 41.7 1.0 C2D A:HEM601 4.4 33.1 1.0 CG2 A:ILE139 4.5 39.5 1.0 C42 A:1YN602 4.5 40.7 1.0 CHD A:HEM601 4.7 28.5 1.0 CB A:VAL311 4.7 37.2 1.0 C1D A:HEM601 4.8 29.0 1.0 CE2 A:PHE134 4.8 46.3 1.0 C A:VAL311 5.0 42.9 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H 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) Y140H Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:56.2 occ:1.00 CL9 A:1YN602 0.0 56.2 1.0 C43 A:1YN602 1.7 42.3 1.0 C44 A:1YN602 2.7 41.3 1.0 C42 A:1YN602 2.7 40.7 1.0 O33 A:1YN602 3.0 47.3 1.0 C34 A:1YN602 3.1 38.9 1.0 C36 A:1YN602 3.2 36.0 1.0 CZ A:PHE236 3.4 53.3 1.0 CZ A:PHE134 3.5 40.8 1.0 N41 A:1YN602 3.7 35.5 1.0 CA A:GLY314 3.7 40.7 1.0 N37 A:1YN602 3.8 36.6 1.0 CE1 A:PHE236 3.8 54.0 1.0 C45 A:1YN602 3.9 40.2 1.0 C47 A:1YN602 4.0 40.9 1.0 CE2 A:PHE134 4.2 46.3 1.0 N A:GLY314 4.2 41.2 1.0 C32 A:1YN602 4.2 48.6 1.0 CE1 A:PHE134 4.5 44.0 1.0 C46 A:1YN602 4.5 42.4 1.0 CE2 A:PHE236 4.5 51.0 1.0 O35 A:1YN602 4.5 41.5 1.0 O A:GLY310 4.8 40.1 1.0 CG2 A:THR130 4.8 52.1 1.0 C40 A:1YN602 4.8 33.3 1.0 C A:MET313 4.9 42.5 1.0 C38 A:1YN602 5.0 35.3 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