Fluorine in PDB 6e8q: S. Cerevisiae CYP51 Complexed with Posaconazole

The structure of S. Cerevisiae CYP51 Complexed with Posaconazole, PDB code: 6e8q was solved by J.D.Tyndall, M.V.Keniya, M.Sabherwal, B.C.Monk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.25 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.350, 66.560, 80.770, 90.00, 98.47, 90.00
R / Rfree (%)	21 / 25.3

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

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the S. Cerevisiae CYP51 Complexed with Posaconazole (pdb code 6e8q). 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 Posaconazole, PDB code: 6e8q:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the S. Cerevisiae CYP51 Complexed with Posaconazole


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 Posaconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:26.0 occ:1.00 FAE A:X2N602 0.0 26.0 1.0 CBI A:X2N602 1.3 22.6 1.0 CAG A:X2N602 2.3 26.6 1.0 CAR A:X2N602 2.5 25.2 1.0 CBC A:X2N602 2.9 22.6 1.0 C2 A:X2N602 3.0 27.5 1.0 CAV A:X2N602 3.1 29.5 1.0 CZ A:PHE236 3.3 37.1 1.0 CA A:GLY314 3.6 26.3 1.0 CAP A:X2N602 3.6 25.4 1.0 CZ A:PHE134 3.6 25.2 1.0 NBE A:X2N602 3.6 20.9 1.0 NBV A:X2N602 3.7 25.4 1.0 CBJ A:X2N602 3.7 27.1 1.0 CE1 A:PHE236 4.0 31.4 1.0 N A:GLY314 4.1 24.1 1.0 CE2 A:PHE134 4.1 27.2 1.0 CBO A:X2N602 4.2 23.9 1.0 CE2 A:PHE236 4.2 37.1 1.0 OBH A:X2N602 4.4 26.3 1.0 C7 A:X2N602 4.7 28.6 1.0 FAF A:X2N602 4.7 27.9 1.0 CG2 A:THR130 4.7 28.4 1.0 CE1 A:PHE134 4.7 26.9 1.0 O A:GLY310 4.8 28.2 1.0 CAQ A:X2N602 4.9 23.9 1.0 C A:GLY314 4.9 24.3 1.0 CAS A:X2N602 4.9 23.5 1.0

Fluorine binding site 2 out of 2 in the S. Cerevisiae CYP51 Complexed with Posaconazole


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 Posaconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:27.9 occ:1.00 FAF A:X2N602 0.0 27.9 1.0 CAP A:X2N602 1.3 25.4 1.0 CAG A:X2N602 2.3 26.6 1.0 CBO A:X2N602 2.4 23.9 1.0 CD1 A:ILE139 3.2 30.1 1.0 O A:GLY310 3.5 28.2 1.0 C A:GLY310 3.6 28.6 1.0 CBI A:X2N602 3.6 22.6 1.0 CBJ A:X2N602 3.6 27.1 1.0 N A:VAL311 3.8 28.3 1.0 CA A:VAL311 3.9 26.5 1.0 CMD A:HEM601 4.0 21.3 1.0 CAR A:X2N602 4.1 25.2 1.0 CG2 A:ILE139 4.2 24.6 1.0 CA A:GLY310 4.2 28.1 1.0 CG2 A:VAL311 4.3 22.4 1.0 CG1 A:ILE139 4.4 27.2 1.0 C2D A:HEM601 4.4 23.7 1.0 CE2 A:PHE134 4.6 27.2 1.0 FAE A:X2N602 4.7 26.0 1.0 C1D A:HEM601 4.8 22.0 1.0 CHD A:HEM601 4.8 22.9 1.0 CB A:VAL311 4.8 27.5 1.0 CB A:ILE139 4.9 28.2 1.0

B.C.Monk, M.V.Keniya, M.Sabherwal, R.K.Wilson, D.O.Graham, H.F.Hassan, D.Chen, J.D.A.Tyndall. Azole Resistance Reduces Susceptibility to the Tetrazole Antifungal Vt-1161. Antimicrob. Agents V. 63 2019CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 30397057
DOI: 10.1128/AAC.02114-18