Fluorine in PDB 4ze1: Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole in the Active Site

The structure of Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole in the Active Site, PDB code: 4ze1 was solved by A.Sagatova, M.V.Keniya, R.Wilson, 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)	29.96 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.790, 67.750, 81.060, 90.00, 99.43, 90.00
R / Rfree (%)	20.3 / 24.3

The structure of Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole in the Active Site also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole in the Active Site (pdb code 4ze1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole in the Active Site, PDB code: 4ze1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole 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 Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:38.6 occ:1.00 FAE A:X2N602 0.0 38.6 1.0 CBI A:X2N602 1.3 33.7 1.0 CAG A:X2N602 2.3 34.7 1.0 CAR A:X2N602 2.3 38.2 1.0 C2 A:X2N602 2.9 39.2 1.0 CBC A:X2N602 3.1 36.3 1.0 CAV A:X2N602 3.1 38.2 1.0 CZ A:PHE236 3.3 46.3 1.0 CZ A:PHE134 3.5 41.2 1.0 NBE A:X2N602 3.6 35.7 1.0 CAP A:X2N602 3.6 39.2 1.0 CBJ A:X2N602 3.6 40.5 1.0 NBV A:X2N602 3.7 37.3 1.0 CA A:GLY314 3.7 39.1 1.0 CE1 A:PHE236 4.0 48.4 1.0 CBO A:X2N602 4.1 41.4 1.0 CE2 A:PHE236 4.1 45.7 1.0 CE2 A:PHE134 4.1 43.8 1.0 OBH A:X2N602 4.3 41.5 1.0 N A:GLY314 4.3 35.4 1.0 CG2 A:THR130 4.6 42.4 1.0 CE1 A:PHE134 4.6 42.8 1.0 C7 A:X2N602 4.7 43.2 1.0 FAF A:X2N602 4.7 39.4 1.0 CAQ A:X2N602 4.7 35.1 1.0 O A:GLY310 4.7 39.3 1.0 CAS A:X2N602 4.8 36.8 1.0

Fluorine binding site 2 out of 2 in the Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole 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 Saccharomyces Cerevisiae CYP51 Y140F Mutant Complexed with Posaconazole in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:39.4 occ:1.00 FAF A:X2N602 0.0 39.4 1.0 CAP A:X2N602 1.4 39.2 1.0 CBO A:X2N602 2.3 41.4 1.0 CAG A:X2N602 2.3 34.7 1.0 O A:GLY310 3.2 39.3 1.0 C A:GLY310 3.4 39.2 1.0 CBI A:X2N602 3.6 33.7 1.0 CBJ A:X2N602 3.6 40.5 1.0 N A:VAL311 3.7 38.4 1.0 CD1 A:ILE139 3.8 47.4 1.0 CA A:VAL311 3.9 38.6 1.0 CA A:GLY310 4.0 39.0 1.0 CMD A:HEM601 4.1 34.0 1.0 CAR A:X2N602 4.1 38.2 1.0 CG2 A:VAL311 4.3 38.9 1.0 CG2 A:ILE139 4.3 42.1 1.0 CE2 A:PHE134 4.4 43.8 1.0 CG1 A:ILE139 4.4 46.6 1.0 C2D A:HEM601 4.5 36.7 1.0 FAE A:X2N602 4.7 38.6 1.0 CB A:VAL311 4.7 39.2 1.0 CHD A:HEM601 4.8 34.0 1.0 C1D A:HEM601 4.8 35.3 1.0 CZ A:PHE134 4.8 41.2 1.0 C A:VAL311 5.0 40.0 1.0

A.A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.Tyndall, B.C.Monk. Triazole Resistance Mediated By Mutations of A Conserved Active Site Tyrosine in Fungal Lanosterol 14 Alpha-Demethylase. Sci Rep V. 6 26213 2016.
ISSN: ESSN 2045-2322
PubMed: 27188873
DOI: 10.1038/SREP26213