Chlorine in PDB 7rya: S. Cerevisiae CYP51 I471T Mutant Complexed with Itraconazole

The structure of S. Cerevisiae CYP51 I471T Mutant Complexed with Itraconazole, PDB code: 7rya was solved by D.O.Graham, R.K.Wilson, Y.N.Ruma, M.V.Keniya, J.D.Tyndall, B.C.Monk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.42 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.53, 66.7, 80.58, 90, 98.42, 90
R / Rfree (%)	19.8 / 23.6

The structure of S. Cerevisiae CYP51 I471T Mutant Complexed with Itraconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the S. Cerevisiae CYP51 I471T Mutant Complexed with Itraconazole (pdb code 7rya). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the S. Cerevisiae CYP51 I471T Mutant Complexed with Itraconazole, PDB code: 7rya:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the S. Cerevisiae CYP51 I471T 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 S. Cerevisiae CYP51 I471T Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:24.6 occ:1.00 CL8 A:1YN602 0.0 24.6 1.0 C45 A:1YN602 1.7 27.8 1.0 C44 A:1YN602 2.7 27.7 1.0 C46 A:1YN602 2.7 25.1 1.0 C A:GLY310 3.5 24.5 1.0 O A:GLY310 3.6 26.7 1.0 N A:VAL311 3.6 25.0 1.0 CD1 A:ILE139 3.7 33.4 1.0 CA A:VAL311 3.9 22.8 1.0 C43 A:1YN602 4.0 27.2 1.0 C47 A:1YN602 4.0 25.4 1.0 CMD A:HEM601 4.0 21.0 1.0 CA A:GLY310 4.1 24.6 1.0 CG2 A:VAL311 4.2 17.9 1.0 CG1 A:ILE139 4.3 27.3 1.0 C42 A:1YN602 4.5 26.1 1.0 CG2 A:ILE139 4.5 23.9 1.0 C2D A:HEM601 4.6 22.9 1.0 CB A:VAL311 4.7 24.5 1.0 CHD A:HEM601 4.8 23.3 1.0 C1D A:HEM601 4.9 19.1 1.0 CE2 A:PHE134 5.0 27.3 1.0

Chlorine binding site 2 out of 2 in the S. Cerevisiae CYP51 I471T 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 S. Cerevisiae CYP51 I471T Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:30.1 occ:1.00 CL9 A:1YN602 0.0 30.1 1.0 C43 A:1YN602 1.7 27.2 1.0 C44 A:1YN602 2.7 27.7 1.0 C42 A:1YN602 2.7 26.1 1.0 O33 A:1YN602 3.0 30.3 1.0 C34 A:1YN602 3.1 26.6 1.0 C36 A:1YN602 3.2 24.1 1.0 CZ A:PHE236 3.2 31.4 1.0 CZ A:PHE134 3.5 27.8 1.0 CE1 A:PHE236 3.7 36.1 1.0 CA A:GLY314 3.7 28.9 1.0 N41 A:1YN602 3.7 25.5 1.0 N37 A:1YN602 3.8 23.4 1.0 C45 A:1YN602 3.9 27.8 1.0 C47 A:1YN602 4.0 25.4 1.0 N A:GLY314 4.1 22.3 1.0 CE2 A:PHE134 4.1 27.3 1.0 CE2 A:PHE236 4.2 31.1 1.0 C32 A:1YN602 4.2 30.4 1.0 CE1 A:PHE134 4.5 28.3 1.0 C46 A:1YN602 4.5 25.1 1.0 O35 A:1YN602 4.5 29.5 1.0 O A:GLY310 4.6 26.7 1.0 C A:MET313 4.6 25.6 1.0 CG A:MET313 4.8 30.7 1.0 O A:MET313 4.8 26.6 1.0 C40 A:1YN602 4.9 19.9 1.0 CD1 A:PHE236 4.9 37.8 1.0 C38 A:1YN602 4.9 20.2 1.0

D.O.Graham, R.K.Wilson, Y.N.Ruma, M.V.Keniya, J.D.Tyndall, B.C.Monk. Structural Insights Into the Azole Resistance of the Candida Albicans Darlington Strain Using Saccharomyces Cerevisiae Lanosterol 14ALPHA-Demethylase As A Surrogate To Be Published.