Fluorine in PDB 7ryb: S. Cerevisiae CYP51 Y140H/I471T - Double Mutant Complexed with Voriconazole

The structure of S. Cerevisiae CYP51 Y140H/I471T - Double Mutant Complexed with Voriconazole, PDB code: 7ryb 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)	33.75 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	79.18, 67.3, 81.33, 90, 99.79, 90
R / Rfree (%)	20.3 / 25.1

The structure of S. Cerevisiae CYP51 Y140H/I471T - Double 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 Y140H/I471T - Double Mutant Complexed with Voriconazole (pdb code 7ryb). 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 Y140H/I471T - Double Mutant Complexed with Voriconazole, PDB code: 7ryb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the S. Cerevisiae CYP51 Y140H/I471T - Double 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 Y140H/I471T - Double Mutant Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:44.7 occ:1.00 F1 A:VOR602 0.0 44.7 1.0 C16 A:VOR602 1.3 41.2 1.0 C19 A:VOR602 2.3 40.6 1.0 C13 A:VOR602 2.3 44.2 1.0 C10 A:VOR602 2.9 45.5 1.0 C11 A:VOR602 2.9 45.9 1.0 C12 A:VOR602 3.1 39.1 1.0 N7 A:VOR602 3.2 47.8 1.0 CZ A:PHE236 3.4 58.1 1.0 N5 A:VOR602 3.5 44.4 1.0 CA A:GLY314 3.5 41.6 1.0 C22 A:VOR602 3.5 42.6 1.0 C17 A:VOR602 3.6 44.8 1.0 C14 A:VOR602 3.8 46.2 1.0 CZ A:PHE134 3.8 57.5 1.0 C15 A:VOR602 4.1 45.1 1.0 C20 A:VOR602 4.1 42.9 1.0 N6 A:VOR602 4.1 47.1 1.0 CE1 A:PHE236 4.1 53.7 1.0 CE2 A:PHE236 4.2 60.3 1.0 O4 A:VOR602 4.3 47.5 1.0 N A:GLY314 4.3 45.5 1.0 C25 A:VOR602 4.3 42.2 1.0 CE2 A:PHE134 4.5 55.8 1.0 F3 A:VOR602 4.6 43.7 1.0 C21 A:VOR602 4.7 43.3 1.0 C A:GLY314 4.7 44.0 1.0 O A:GLY310 4.8 47.4 1.0 CE1 A:PHE134 4.8 58.4 1.0

Fluorine binding site 2 out of 3 in the S. Cerevisiae CYP51 Y140H/I471T - Double 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 Y140H/I471T - Double Mutant Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:55.7 occ:1.00 F2 A:VOR602 0.0 55.7 1.0 C18 A:VOR602 1.4 46.8 1.0 C23 A:VOR602 2.4 45.8 1.0 C15 A:VOR602 2.4 45.1 1.0 O4 A:VOR602 2.9 47.5 1.0 C11 A:VOR602 3.0 45.9 1.0 C14 A:VOR602 3.0 46.2 1.0 C10 A:VOR602 3.4 45.5 1.0 CZ A:TYR126 3.5 55.8 1.0 N9 A:VOR602 3.6 54.0 1.0 N6 A:VOR602 3.6 47.1 1.0 CE2 A:TYR126 3.7 54.5 1.0 CE1 A:TYR126 3.8 50.5 1.0 OH A:TYR126 3.8 60.4 1.0 O A:HOH701 3.9 41.1 1.0 C24 A:VOR602 4.0 55.2 1.0 O1A A:HEM601 4.0 48.9 1.0 C12 A:VOR602 4.1 39.1 1.0 CD2 A:TYR126 4.2 53.9 1.0 CD1 A:TYR126 4.2 48.9 1.0 CD2 A:LEU383 4.3 44.1 1.0 CG A:TYR126 4.4 54.4 1.0 CBA A:HEM601 4.4 43.0 1.0 CGA A:HEM601 4.7 46.8 1.0 C13 A:VOR602 4.7 44.2 1.0 CD1 A:LEU380 4.8 41.8 1.0

Fluorine binding site 3 out of 3 in the S. Cerevisiae CYP51 Y140H/I471T - Double 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 Y140H/I471T - Double Mutant Complexed with Voriconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:43.7 occ:1.00 F3 A:VOR602 0.0 43.7 1.0 C22 A:VOR602 1.4 42.6 1.0 C19 A:VOR602 2.3 40.6 1.0 C20 A:VOR602 2.3 42.9 1.0 O A:GLY310 3.2 47.4 1.0 C A:GLY310 3.4 50.5 1.0 CD1 A:ILE139 3.5 49.9 1.0 C16 A:VOR602 3.6 41.2 1.0 C17 A:VOR602 3.6 44.8 1.0 N A:VAL311 3.7 49.1 1.0 CA A:VAL311 3.8 44.7 1.0 C13 A:VOR602 4.1 44.2 1.0 CA A:GLY310 4.1 49.0 1.0 CG1 A:ILE139 4.2 54.0 1.0 CG2 A:VAL311 4.3 44.6 1.0 CE2 A:PHE134 4.3 55.8 1.0 CG2 A:ILE139 4.4 56.2 1.0 CMD A:HEM601 4.5 40.1 1.0 F1 A:VOR602 4.6 44.7 1.0 CZ A:PHE134 4.7 57.5 1.0 C2D A:HEM601 4.8 44.9 1.0 CB A:VAL311 4.8 47.6 1.0 C A:VAL311 4.9 45.8 1.0 O A:VAL311 4.9 47.8 1.0 CHD A:HEM601 5.0 43.6 1.0 CD2 A:PHE134 5.0 57.6 1.0 C1D A:HEM601 5.0 44.3 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.