Fluorine in PDB 7ry9: S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole

The structure of S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole, PDB code: 7ry9 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)	33.15 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.79, 66.31, 80.73, 90, 98.14, 90
R / Rfree (%)	20 / 23.8

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

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole (pdb code 7ry9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole, PDB code: 7ry9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:29.3 occ:1.00 F1 A:VOR602 0.0 29.3 1.0 C16 A:VOR602 1.4 29.9 1.0 C19 A:VOR602 2.3 30.0 1.0 C13 A:VOR602 2.4 31.2 1.0 C10 A:VOR602 2.9 31.3 1.0 C11 A:VOR602 3.0 33.0 1.0 C12 A:VOR602 3.1 24.7 1.0 CZ A:PHE236 3.4 42.2 1.0 C22 A:VOR602 3.5 30.5 1.0 C17 A:VOR602 3.6 28.1 1.0 N7 A:VOR602 3.7 30.2 1.0 CA A:GLY314 3.7 31.6 1.0 N5 A:VOR602 3.7 30.1 1.0 C14 A:VOR602 3.7 31.2 1.0 CZ A:PHE134 3.8 31.7 1.0 C20 A:VOR602 4.1 31.5 1.0 CE2 A:PHE236 4.1 49.1 1.0 CE1 A:PHE236 4.2 42.5 1.0 C15 A:VOR602 4.2 30.2 1.0 N A:GLY314 4.3 29.1 1.0 O4 A:VOR602 4.3 29.3 1.0 CE2 A:PHE134 4.3 31.9 1.0 N6 A:VOR602 4.4 31.0 1.0 F3 A:VOR602 4.6 33.5 1.0 O A:GLY310 4.8 29.1 1.0 CG2 A:THR130 4.8 35.7 1.0 C25 A:VOR602 4.8 25.9 1.0 C21 A:VOR602 4.9 26.1 1.0 CE1 A:PHE134 4.9 29.6 1.0 C A:GLY314 5.0 29.9 1.0

Fluorine binding site 2 out of 3 in the S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:45.7 occ:1.00 F2 A:VOR602 0.0 45.7 1.0 C18 A:VOR602 1.3 35.2 1.0 C23 A:VOR602 2.4 33.0 1.0 C15 A:VOR602 2.4 30.2 1.0 O4 A:VOR602 2.7 29.3 1.0 O A:HOH701 2.9 35.2 1.0 C14 A:VOR602 2.9 31.2 1.0 C11 A:VOR602 2.9 33.0 1.0 CZ A:TYR126 3.1 38.6 1.0 OH A:TYR126 3.2 38.1 1.0 CE1 A:TYR126 3.3 35.0 1.0 C10 A:VOR602 3.3 31.3 1.0 N9 A:VOR602 3.6 38.3 1.0 N6 A:VOR602 3.6 31.0 1.0 CE2 A:TYR126 3.8 36.6 1.0 CD1 A:LEU383 3.8 28.8 1.0 C24 A:VOR602 4.0 36.5 1.0 O1A A:HEM601 4.0 35.6 1.0 CD1 A:TYR126 4.1 32.8 1.0 C12 A:VOR602 4.2 24.7 1.0 CD2 A:TYR126 4.4 35.8 1.0 CBA A:HEM601 4.5 28.8 1.0 CG A:TYR126 4.6 36.7 1.0 C13 A:VOR602 4.6 31.2 1.0 CGA A:HEM601 4.7 34.7 1.0 CD1 A:LEU380 4.8 27.5 1.0 O A:SER382 4.8 35.4 1.0

Fluorine binding site 3 out of 3 in the S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of S. Cerevisiae CYP51 I471T Mutant Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:33.5 occ:1.00 F3 A:VOR602 0.0 33.5 1.0 C22 A:VOR602 1.4 30.5 1.0 C20 A:VOR602 2.3 31.5 1.0 C19 A:VOR602 2.3 30.0 1.0 O A:GLY310 3.5 29.1 1.0 C16 A:VOR602 3.6 29.9 1.0 C17 A:VOR602 3.6 28.1 1.0 CD1 A:ILE139 3.6 33.1 1.0 C A:GLY310 3.7 31.8 1.0 N A:VAL311 3.9 35.1 1.0 CA A:VAL311 4.0 31.0 1.0 C13 A:VOR602 4.1 31.2 1.0 CMD A:HEM601 4.2 21.0 1.0 CG2 A:ILE139 4.3 29.8 1.0 CG2 A:VAL311 4.3 31.4 1.0 C2D A:HEM601 4.4 28.7 1.0 CA A:GLY310 4.4 31.7 1.0 CE2 A:PHE134 4.5 31.9 1.0 CG1 A:ILE139 4.5 29.7 1.0 F1 A:VOR602 4.6 29.3 1.0 C1D A:HEM601 4.8 25.9 1.0 CB A:VAL311 4.9 31.9 1.0 CHD A:HEM601 4.9 24.6 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.