Chlorine in PDB 5esg: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73E Mutant Complexed with Itraconazole

All present enzymatic activity of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73E Mutant Complexed with Itraconazole:
1.14.13.70;

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73E Mutant Complexed with Itraconazole, PDB code: 5esg 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)	33.66 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.240, 67.310, 80.830, 90.00, 98.65, 90.00
R / Rfree (%)	19.9 / 23.5

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73E 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) G73E Mutant Complexed with Itraconazole (pdb code 5esg). 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) G73E Mutant Complexed with Itraconazole, PDB code: 5esg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73E 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) G73E Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:34.9 occ:1.00 CL8 A:1YN701 0.0 34.9 1.0 C45 A:1YN701 1.7 31.5 1.0 C44 A:1YN701 2.7 31.8 1.0 C46 A:1YN701 2.7 33.0 1.0 C A:GLY310 3.5 30.9 1.0 O A:GLY310 3.5 30.5 1.0 CD1 A:ILE139 3.6 42.8 1.0 N A:VAL311 3.7 29.9 1.0 CA A:VAL311 3.9 30.7 1.0 CMD A:HEM702 4.0 26.0 1.0 C43 A:1YN701 4.0 31.6 1.0 C47 A:1YN701 4.0 29.5 1.0 CG2 A:VAL311 4.1 27.1 1.0 CA A:GLY310 4.1 30.7 1.0 CG1 A:ILE139 4.3 36.7 1.0 CG2 A:ILE139 4.4 30.8 1.0 C2D A:HEM702 4.5 29.0 1.0 C42 A:1YN701 4.5 30.2 1.0 CB A:VAL311 4.7 32.5 1.0 CE2 A:PHE134 4.9 38.9 1.0 CHD A:HEM702 4.9 25.4 1.0 C1D A:HEM702 4.9 26.3 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G73E 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) G73E Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:36.9 occ:1.00 CL9 A:1YN701 0.0 36.9 1.0 C43 A:1YN701 1.7 31.6 1.0 C44 A:1YN701 2.7 31.8 1.0 C42 A:1YN701 2.7 30.2 1.0 O33 A:1YN701 3.0 38.3 1.0 C34 A:1YN701 3.2 33.3 1.0 C36 A:1YN701 3.3 31.9 1.0 CZ A:PHE236 3.4 42.3 1.0 CZ A:PHE134 3.6 37.5 1.0 CA A:GLY314 3.7 33.0 1.0 N41 A:1YN701 3.7 30.0 1.0 CE1 A:PHE236 3.8 42.3 1.0 N37 A:1YN701 3.9 31.8 1.0 C45 A:1YN701 3.9 31.5 1.0 C47 A:1YN701 4.0 29.5 1.0 N A:GLY314 4.2 30.7 1.0 CE2 A:PHE134 4.2 38.9 1.0 C32 A:1YN701 4.3 39.2 1.0 CE2 A:PHE236 4.3 41.0 1.0 C46 A:1YN701 4.5 33.0 1.0 O A:GLY310 4.6 30.5 1.0 O35 A:1YN701 4.6 38.1 1.0 CE1 A:PHE134 4.6 38.2 1.0 CG2 A:THR130 4.8 36.8 1.0 C A:MET313 4.8 33.2 1.0 C40 A:1YN701 4.9 26.7 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.