Chlorine in PDB 5esh: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73W Mutant in Complex with Itraconazole

All present enzymatic activity of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73W Mutant in Complex with Itraconazole:
1.14.13.70;

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73W Mutant in Complex with Itraconazole, PDB code: 5esh was solved by A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, 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)	29.95 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.560, 66.850, 80.880, 90.00, 98.34, 90.00
R / Rfree (%)	18.3 / 22.2

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73W Mutant in Complex 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) G73W Mutant in Complex with Itraconazole (pdb code 5esh). 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) G73W Mutant in Complex with Itraconazole, PDB code: 5esh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73W Mutant in Complex 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) G73W Mutant in Complex with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:38.3 occ:1.00 CL8 A:1YN602 0.0 38.3 1.0 C45 A:1YN602 1.7 35.2 1.0 C44 A:1YN602 2.7 34.9 1.0 C46 A:1YN602 2.7 34.6 1.0 O A:GLY310 3.5 36.1 1.0 C A:GLY310 3.5 36.0 1.0 CD1 A:ILE139 3.5 42.9 1.0 N A:VAL311 3.8 35.3 1.0 CA A:VAL311 3.9 33.7 1.0 C43 A:1YN602 4.0 34.8 1.0 C47 A:1YN602 4.0 32.6 1.0 CMD A:HEM601 4.0 23.1 1.0 CA A:GLY310 4.1 32.3 1.0 CG2 A:VAL311 4.2 28.7 1.0 CG1 A:ILE139 4.3 38.6 1.0 CG2 A:ILE139 4.3 30.6 1.0 C42 A:1YN602 4.5 35.4 1.0 C2D A:HEM601 4.6 28.3 1.0 CB A:VAL311 4.7 34.5 1.0 CE2 A:PHE134 4.9 40.5 1.0 CB A:ILE139 5.0 34.5 1.0 CHD A:HEM601 5.0 25.5 1.0 C1D A:HEM601 5.0 24.9 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73W Mutant in Complex 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) G73W Mutant in Complex with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:46.4 occ:1.00 CL9 A:1YN602 0.0 46.4 1.0 C43 A:1YN602 1.7 34.8 1.0 C44 A:1YN602 2.7 34.9 1.0 C42 A:1YN602 2.7 35.4 1.0 O33 A:1YN602 3.1 40.8 1.0 C34 A:1YN602 3.1 33.8 1.0 C36 A:1YN602 3.2 34.0 1.0 CZ A:PHE236 3.4 48.7 1.0 CZ A:PHE134 3.6 39.2 1.0 CA A:GLY314 3.8 38.1 1.0 N41 A:1YN602 3.8 34.9 1.0 N37 A:1YN602 3.8 33.4 1.0 CE1 A:PHE236 3.9 44.7 1.0 C45 A:1YN602 3.9 35.2 1.0 C47 A:1YN602 4.0 32.6 1.0 CE2 A:PHE134 4.2 40.5 1.0 N A:GLY314 4.2 34.1 1.0 CE2 A:PHE236 4.3 49.0 1.0 C32 A:1YN602 4.3 39.5 1.0 C46 A:1YN602 4.5 34.6 1.0 O35 A:1YN602 4.6 38.6 1.0 O A:GLY310 4.7 36.1 1.0 CG2 A:THR130 4.7 38.9 1.0 CE1 A:PHE134 4.7 39.2 1.0 C40 A:1YN602 4.9 29.6 1.0 C A:MET313 4.9 36.3 1.0 C38 A:1YN602 5.0 32.4 1.0 CG A:MET313 5.0 45.9 1.0

A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.A.Tyndall, B.C.Monk. Structures of Lanosterol 14-Alpha Demethylase Mutants. To Be Published.