Fluorine in PDB 8dl4: S. Cerevisiae CYP51 Complexed with Courmarin-Containing Inhibitor

The structure of S. Cerevisiae CYP51 Complexed with Courmarin-Containing Inhibitor, PDB code: 8dl4 was solved by 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)	43.67 / 1.91
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.392, 64.379, 81.003, 90, 98.3, 90
R / Rfree (%)	19.1 / 21.1

The structure of S. Cerevisiae CYP51 Complexed with Courmarin-Containing Inhibitor also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the S. Cerevisiae CYP51 Complexed with Courmarin-Containing Inhibitor (pdb code 8dl4). 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 Courmarin-Containing Inhibitor, PDB code: 8dl4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the S. Cerevisiae CYP51 Complexed with Courmarin-Containing Inhibitor


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 Courmarin-Containing Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:33.5 occ:1.00 F15 A:SKX602 0.0 33.5 1.0 C12 A:SKX602 1.4 34.4 1.0 C11 A:SKX602 2.3 32.9 1.0 C13 A:SKX602 2.3 32.8 1.0 O A:GLY310 3.5 31.2 1.0 C14 A:SKX602 3.6 30.1 1.0 C10 A:SKX602 3.6 31.1 1.0 C A:GLY310 3.6 30.4 1.0 CD1 A:ILE139 3.6 36.5 1.0 N A:VAL311 3.9 29.4 1.0 CG1 A:ILE139 4.0 30.0 1.0 CMD A:HEM601 4.0 28.6 1.0 C9 A:SKX602 4.1 33.0 1.0 CG2 A:ILE139 4.1 31.9 1.0 CA A:VAL311 4.2 30.6 1.0 CA A:GLY310 4.2 30.6 1.0 CE2 A:PHE134 4.3 31.7 1.0 C2D A:HEM601 4.5 30.9 1.0 F16 A:SKX602 4.7 31.4 1.0 CG2 A:VAL311 4.7 38.0 1.0 CB A:ILE139 4.8 28.9 1.0 CZ A:PHE134 4.8 34.3 1.0 C1D A:HEM601 4.9 28.2 1.0 CHD A:HEM601 4.9 26.4 1.0

Fluorine binding site 2 out of 2 in the S. Cerevisiae CYP51 Complexed with Courmarin-Containing Inhibitor


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 Courmarin-Containing Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:31.4 occ:1.00 F16 A:SKX602 0.0 31.4 1.0 C14 A:SKX602 1.4 30.1 1.0 C13 A:SKX602 2.3 32.8 1.0 C9 A:SKX602 2.4 33.0 1.0 C7 A:SKX602 2.9 32.8 1.0 C6 A:SKX602 2.9 29.4 1.0 C17 A:SKX602 3.1 32.3 1.0 CZ A:PHE236 3.4 39.0 1.0 N5 A:SKX602 3.5 28.7 1.0 N4 A:SKX602 3.5 30.5 1.0 C12 A:SKX602 3.6 34.4 1.0 C10 A:SKX602 3.6 31.1 1.0 O20 A:SKX602 3.6 37.7 1.0 CA A:GLY314 3.8 31.2 1.0 CZ A:PHE134 4.0 34.3 1.0 CE1 A:PHE236 4.1 35.4 1.0 C11 A:SKX602 4.1 32.9 1.0 N18 A:SKX602 4.2 34.3 1.0 O A:HOH876 4.3 33.8 1.0 O8 A:SKX602 4.3 32.9 1.0 C19 A:SKX602 4.4 38.3 1.0 N A:GLY314 4.4 31.8 1.0 CE2 A:PHE236 4.5 40.0 1.0 CE2 A:PHE134 4.5 31.7 1.0 CG2 A:THR130 4.6 32.3 1.0 C1 A:SKX602 4.6 27.8 1.0 O A:HOH782 4.7 34.1 1.0 F15 A:SKX602 4.7 33.5 1.0 C3 A:SKX602 4.7 27.0 1.0 O A:GLY310 4.9 31.2 1.0

R.Benhamou, M.V.Keniya, Y.N.Ruma, M.Fridman, J.D.Tyndall, B.C.Monk. S. Cerevisiae CYP51 Complexed with Courmarin-Containing Inhibitor To Be Published.