Chlorine in PDB 5esl: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I Mutant Complexed with Itraconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I Mutant Complexed with Itraconazole, PDB code: 5esl 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)	50.61 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.090, 65.390, 80.780, 90.00, 98.42, 90.00
R / Rfree (%)	21 / 26.6

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I 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) T322I Mutant Complexed with Itraconazole (pdb code 5esl). 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) T322I Mutant Complexed with Itraconazole, PDB code: 5esl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I 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) T322I Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:34.5 occ:1.00 CL8 A:1YN701 0.0 34.5 1.0 C45 A:1YN701 1.7 35.2 1.0 C44 A:1YN701 2.7 36.0 1.0 C46 A:1YN701 2.7 33.2 1.0 C A:GLY310 3.5 36.8 1.0 CD1 A:ILE139 3.6 38.0 1.0 N A:VAL311 3.6 34.1 1.0 O A:GLY310 3.6 34.7 1.0 CA A:VAL311 3.9 41.7 1.0 CMD A:HEM702 3.9 22.8 1.0 CA A:GLY310 4.0 38.3 1.0 C43 A:1YN701 4.0 36.0 1.0 C47 A:1YN701 4.0 33.2 1.0 CG1 A:ILE139 4.2 32.6 1.0 CG2 A:VAL311 4.3 34.4 1.0 C42 A:1YN701 4.5 34.8 1.0 C2D A:HEM702 4.5 31.0 1.0 CG2 A:ILE139 4.5 34.3 1.0 CB A:VAL311 4.7 39.9 1.0 CE2 A:PHE134 4.8 36.6 1.0 CHD A:HEM702 4.9 29.6 1.0 C1D A:HEM702 4.9 25.2 1.0 O A:LEU307 4.9 34.3 1.0 C A:VAL311 5.0 39.0 1.0

Chlorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) T322I 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) T322I Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:37.0 occ:1.00 CL9 A:1YN701 0.0 37.0 1.0 C43 A:1YN701 1.7 36.0 1.0 C44 A:1YN701 2.7 36.0 1.0 C42 A:1YN701 2.7 34.8 1.0 O33 A:1YN701 3.0 37.8 1.0 C34 A:1YN701 3.1 36.5 1.0 C36 A:1YN701 3.3 35.6 1.0 CZ A:PHE236 3.5 42.8 1.0 CZ A:PHE134 3.5 36.9 1.0 CA A:GLY314 3.6 38.8 1.0 N41 A:1YN701 3.6 34.4 1.0 CE1 A:PHE236 3.7 46.4 1.0 N37 A:1YN701 3.8 35.5 1.0 N A:GLY314 3.9 37.9 1.0 C45 A:1YN701 3.9 35.2 1.0 C47 A:1YN701 4.0 33.2 1.0 CE2 A:PHE134 4.2 36.6 1.0 C32 A:1YN701 4.3 39.7 1.0 C A:MET313 4.4 39.2 1.0 CE1 A:PHE134 4.5 38.4 1.0 C46 A:1YN701 4.5 33.2 1.0 CG A:MET313 4.5 43.1 1.0 CE2 A:PHE236 4.5 45.8 1.0 O35 A:1YN701 4.5 33.7 1.0 O A:GLY310 4.6 34.7 1.0 O A:MET313 4.7 37.4 1.0 C40 A:1YN701 4.8 30.2 1.0 CD1 A:PHE236 4.9 45.3 1.0 CB A:MET313 4.9 38.5 1.0 C A:GLY314 4.9 39.4 1.0 C38 A:1YN701 5.0 30.2 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.