Chlorine in PDB 5esk: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Itraconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Itraconazole, PDB code: 5esk 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)	50.66 / 2.24
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.740, 65.530, 80.740, 90.00, 98.40, 90.00
R / Rfree (%)	19.6 / 23.9

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S 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) G464S Mutant Complexed with Itraconazole (pdb code 5esk). 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) G464S Mutant Complexed with Itraconazole, PDB code: 5esk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S 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) G464S Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:31.9 occ:1.00 CL8 A:1YN701 0.0 31.9 1.0 C45 A:1YN701 1.7 29.6 1.0 C44 A:1YN701 2.7 29.1 1.0 C46 A:1YN701 2.7 31.3 1.0 C A:GLY310 3.5 34.1 1.0 N A:VAL311 3.6 32.3 1.0 CD1 A:ILE139 3.6 36.2 1.0 O A:GLY310 3.7 33.4 1.0 CA A:VAL311 3.9 32.2 1.0 CMD A:HEM702 4.0 23.7 1.0 C43 A:1YN701 4.0 30.9 1.0 C47 A:1YN701 4.0 28.9 1.0 CG1 A:ILE139 4.0 31.7 1.0 CA A:GLY310 4.1 34.2 1.0 CG2 A:VAL311 4.1 28.9 1.0 CG2 A:ILE139 4.4 30.9 1.0 C42 A:1YN701 4.5 30.0 1.0 C2D A:HEM702 4.6 28.6 1.0 CB A:VAL311 4.7 32.4 1.0 CB A:ILE139 4.9 30.7 1.0 CE2 A:PHE134 4.9 35.9 1.0 O A:LEU307 5.0 30.0 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S 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) G464S Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:38.2 occ:1.00 CL9 A:1YN701 0.0 38.2 1.0 C43 A:1YN701 1.7 30.9 1.0 C44 A:1YN701 2.7 29.1 1.0 C42 A:1YN701 2.7 30.0 1.0 O33 A:1YN701 3.0 37.6 1.0 C34 A:1YN701 3.1 34.2 1.0 C36 A:1YN701 3.2 29.7 1.0 CZ A:PHE236 3.5 39.6 1.0 CZ A:PHE134 3.5 34.0 1.0 CA A:GLY314 3.6 33.2 1.0 N41 A:1YN701 3.7 29.4 1.0 CE1 A:PHE236 3.8 40.4 1.0 N37 A:1YN701 3.9 34.5 1.0 CE2 A:PHE134 3.9 35.9 1.0 C45 A:1YN701 3.9 29.6 1.0 C47 A:1YN701 4.0 28.9 1.0 N A:GLY314 4.1 30.1 1.0 C32 A:1YN701 4.2 34.9 1.0 CE2 A:PHE236 4.4 37.2 1.0 C46 A:1YN701 4.5 31.3 1.0 O35 A:1YN701 4.6 35.6 1.0 O A:GLY310 4.6 33.4 1.0 CG2 A:THR130 4.6 33.1 1.0 CE1 A:PHE134 4.7 37.0 1.0 C A:MET313 4.8 33.4 1.0 C40 A:1YN701 4.9 27.9 1.0 C A:GLY314 4.9 34.9 1.0 CD1 A:PHE236 5.0 44.1 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.