Fluorine in PDB 4wmz: S. Cerevisiae CYP51 Complexed with Fluconazole in the Active Site

The structure of S. Cerevisiae CYP51 Complexed with Fluconazole in the Active Site, PDB code: 4wmz was solved by A.Sagatova, M.V.Keniya, R.Wilson, S.M.Wilbanks, B.C.Monk, J.D.A.Tyndall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.14 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.240, 65.210, 81.020, 90.00, 98.43, 90.00
R / Rfree (%)	19.9 / 23.2

The structure of S. Cerevisiae CYP51 Complexed with Fluconazole in the Active Site also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the S. Cerevisiae CYP51 Complexed with Fluconazole in the Active Site (pdb code 4wmz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the S. Cerevisiae CYP51 Complexed with Fluconazole in the Active Site, PDB code: 4wmz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the S. Cerevisiae CYP51 Complexed with Fluconazole in the Active Site


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 Complexed with Fluconazole in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:33.4 occ:1.00 F1 A:TPF602 0.0 33.4 1.0 C11 A:TPF602 1.3 29.5 1.0 C12 A:TPF602 2.4 29.4 1.0 C10 A:TPF602 2.4 26.0 1.0 CD1 A:ILE139 3.3 29.6 1.0 O A:GLY310 3.5 29.4 1.0 C13 A:TPF602 3.6 28.0 1.0 C A:GLY310 3.6 28.5 1.0 C9 A:TPF602 3.6 28.9 1.0 N A:VAL311 3.7 29.4 1.0 CA A:VAL311 3.9 30.4 1.0 CMD A:HEM601 4.0 21.9 1.0 CG2 A:VAL311 4.1 27.2 1.0 CG2 A:ILE139 4.1 30.2 1.0 C8 A:TPF602 4.2 30.4 1.0 CG1 A:ILE139 4.2 31.4 1.0 CA A:GLY310 4.4 29.3 1.0 C2D A:HEM601 4.4 28.7 1.0 CE2 A:PHE134 4.6 33.1 1.0 CB A:VAL311 4.7 30.5 1.0 F2 A:TPF602 4.7 30.8 1.0 CB A:ILE139 4.8 30.1 1.0 C1D A:HEM601 4.9 22.4 1.0 CHD A:HEM601 5.0 25.0 1.0

Fluorine binding site 2 out of 2 in the S. Cerevisiae CYP51 Complexed with Fluconazole in the Active Site


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 Complexed with Fluconazole in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:30.8 occ:1.00 F2 A:TPF602 0.0 30.8 1.0 C13 A:TPF602 1.3 28.0 1.0 C12 A:TPF602 2.4 29.4 1.0 C8 A:TPF602 2.4 30.4 1.0 C1 A:TPF602 2.9 28.0 1.0 C5 A:TPF602 3.0 26.2 1.0 C2 A:TPF602 3.1 31.0 1.0 N6 A:TPF602 3.5 26.8 1.0 C11 A:TPF602 3.6 29.5 1.0 CZ A:PHE236 3.6 38.1 1.0 CA A:GLY314 3.6 29.7 1.0 C9 A:TPF602 3.7 28.9 1.0 N4 A:TPF602 3.7 27.8 1.0 CZ A:PHE134 3.8 35.0 1.0 CE1 A:PHE236 4.1 44.5 1.0 C10 A:TPF602 4.1 26.0 1.0 N1 A:TPF602 4.2 30.3 1.0 N3 A:TPF602 4.2 30.9 1.0 CE2 A:PHE134 4.2 33.1 1.0 N A:GLY314 4.3 28.1 1.0 O A:TPF602 4.3 28.1 1.0 CE2 A:PHE236 4.5 42.1 1.0 O A:GLY310 4.6 29.4 1.0 C7 A:TPF602 4.7 26.1 1.0 F1 A:TPF602 4.7 33.4 1.0 C6 A:TPF602 4.9 23.5 1.0 CE1 A:PHE134 4.9 32.5 1.0 C A:GLY314 4.9 29.9 1.0 CG2 A:THR130 5.0 32.7 1.0

A.A.Sagatova, M.V.Keniya, R.K.Wilson, B.C.Monk, J.D.Tyndall. Structural Insights Into Binding of the Antifungal Drug Fluconazole to Saccharomyces Cerevisiae Lanosterol 14 Alpha-Demethylase. Antimicrob.Agents Chemother. V. 59 4982 2015.
ISSN: ESSN 1098-6596
PubMed: 26055382
DOI: 10.1128/AAC.00925-15