Fluorine in PDB 7ryx: S. Cerevisiae CYP51 Complexed with Vt-1129

The structure of S. Cerevisiae CYP51 Complexed with Vt-1129, PDB code: 7ryx was solved by Y.N.Ruma, A.Sagatova, 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)	45.19 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.402, 67.978, 80.304, 90, 99.38, 90
R / Rfree (%)	23.4 / 26.8

The structure of S. Cerevisiae CYP51 Complexed with Vt-1129 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the S. Cerevisiae CYP51 Complexed with Vt-1129 (pdb code 7ryx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the S. Cerevisiae CYP51 Complexed with Vt-1129, PDB code: 7ryx:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1129


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 Vt-1129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:66.9 occ:1.00 F1 A:81H602 0.0 66.9 1.0 C2 A:81H602 1.3 63.8 1.0 F3 A:81H602 2.1 65.6 1.0 F4 A:81H602 2.1 61.1 1.0 O5 A:81H602 2.2 62.1 1.0 C6 A:81H602 2.7 55.5 1.0 C7 A:81H602 3.1 55.8 1.0 C9 A:81H602 3.7 61.7 1.0 CZ A:PHE384 3.8 60.3 1.0 CE2 A:PHE241 3.9 63.0 1.0 CE2 A:PHE384 4.0 62.2 1.0 CD2 A:PHE241 4.2 64.6 1.0 OH A:TYR72 4.3 57.8 1.0 C8 A:81H602 4.3 52.0 1.0 CE2 A:TYR72 4.5 63.5 1.0 C10 A:81H602 4.7 56.1 1.0 CB A:PRO238 4.8 65.6 1.0 CZ A:TYR72 4.9 61.2 1.0 CE1 A:HIS381 4.9 53.8 1.0 CZ A:PHE241 5.0 63.6 1.0

Fluorine binding site 2 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1129


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 Vt-1129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:50.9 occ:1.00 F19 A:81H602 0.0 50.9 1.0 C18 A:81H602 1.3 47.0 1.0 F20 A:81H602 2.2 52.2 1.0 C21 A:81H602 2.3 47.8 1.0 C17 A:81H602 2.3 50.6 1.0 F31 A:81H602 2.5 55.6 1.0 N14 A:81H602 2.6 49.7 1.0 C29 A:81H602 2.8 49.3 1.0 C22 A:81H602 2.8 49.6 1.0 C30 A:81H602 2.9 50.3 1.0 O28 A:81H602 3.5 50.3 1.0 C16 A:81H602 3.5 53.9 1.0 CZ A:PHE236 3.6 58.7 1.0 CG2 A:THR130 3.9 57.6 1.0 C13 A:81H602 3.9 47.8 1.0 C36 A:81H602 3.9 48.6 1.0 CE1 A:PHE236 4.0 58.4 1.0 N23 A:81H602 4.1 48.9 1.0 C32 A:81H602 4.1 47.9 1.0 CE A:MET509 4.2 60.7 1.0 C15 A:81H602 4.6 52.7 1.0 N24 A:81H602 4.7 46.6 1.0 CD2 A:LEU129 4.7 58.9 1.0 CE2 A:PHE236 4.7 57.7 1.0 CZ A:PHE134 4.8 57.7 1.0 C12 A:81H602 4.8 51.8 1.0 C35 A:81H602 4.9 50.6 1.0 C33 A:81H602 4.9 48.9 1.0

Fluorine binding site 3 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1129


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 Complexed with Vt-1129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:52.2 occ:1.00 F20 A:81H602 0.0 52.2 1.0 C18 A:81H602 1.3 47.0 1.0 F19 A:81H602 2.2 50.9 1.0 C21 A:81H602 2.3 47.8 1.0 C17 A:81H602 2.3 50.6 1.0 C16 A:81H602 2.8 53.9 1.0 C29 A:81H602 2.8 49.3 1.0 O28 A:81H602 2.8 50.3 1.0 C36 A:81H602 3.2 48.6 1.0 CE2 A:TYR140 3.4 54.1 1.0 N14 A:81H602 3.5 49.7 1.0 C30 A:81H602 3.7 50.3 1.0 C22 A:81H602 3.7 49.6 1.0 CG2 A:THR130 3.9 57.6 1.0 F31 A:81H602 4.0 55.6 1.0 C15 A:81H602 4.1 52.7 1.0 OH A:TYR140 4.1 45.5 1.0 CZ A:TYR140 4.2 52.3 1.0 C35 A:81H602 4.3 50.6 1.0 CD2 A:TYR140 4.3 50.6 1.0 C13 A:81H602 4.6 47.8 1.0 CD2 A:TYR126 4.6 54.2 1.0 C32 A:81H602 4.7 47.9 1.0 CG A:TYR126 4.7 54.7 1.0 CD2 A:LEU129 4.7 58.9 1.0 N23 A:81H602 4.8 48.9 1.0 CE2 A:TYR126 4.8 54.5 1.0 C12 A:81H602 4.9 51.8 1.0 C33 A:81H602 4.9 48.9 1.0

Fluorine binding site 4 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1129


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of S. Cerevisiae CYP51 Complexed with Vt-1129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:65.6 occ:1.00 F3 A:81H602 0.0 65.6 1.0 C2 A:81H602 1.3 63.8 1.0 F1 A:81H602 2.1 66.9 1.0 F4 A:81H602 2.1 61.1 1.0 O5 A:81H602 2.2 62.1 1.0 CE2 A:TYR72 3.4 63.5 1.0 C6 A:81H602 3.5 55.5 1.0 CE1 A:HIS381 3.7 53.8 1.0 OH A:TYR72 3.8 57.8 1.0 NE2 A:HIS381 3.9 52.2 1.0 CZ A:TYR72 4.0 61.2 1.0 C7 A:81H602 4.3 55.8 1.0 C9 A:81H602 4.4 61.7 1.0 CD2 A:TYR72 4.4 66.1 1.0 O A:PHE506 4.4 67.2 1.0 ND1 A:HIS381 5.0 48.9 1.0

Fluorine binding site 5 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1129


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of S. Cerevisiae CYP51 Complexed with Vt-1129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:55.6 occ:1.00 F31 A:81H602 0.0 55.6 1.0 C30 A:81H602 1.4 50.3 1.0 C32 A:81H602 2.3 47.9 1.0 C29 A:81H602 2.4 49.3 1.0 F19 A:81H602 2.5 50.9 1.0 C22 A:81H602 2.8 49.6 1.0 C21 A:81H602 2.9 47.8 1.0 N24 A:81H602 3.2 46.6 1.0 N23 A:81H602 3.3 48.9 1.0 C18 A:81H602 3.3 47.0 1.0 CA A:GLY314 3.3 51.0 1.0 CZ A:PHE236 3.5 58.7 1.0 C33 A:81H602 3.5 48.9 1.0 C36 A:81H602 3.6 48.6 1.0 CZ A:PHE134 3.9 57.7 1.0 N A:GLY314 4.0 49.0 1.0 F20 A:81H602 4.0 52.2 1.0 C35 A:81H602 4.1 50.6 1.0 CE1 A:PHE236 4.2 58.4 1.0 N25 A:81H602 4.2 45.9 1.0 O28 A:81H602 4.3 50.3 1.0 CE2 A:PHE236 4.4 57.7 1.0 C27 A:81H602 4.4 44.3 1.0 CE2 A:PHE134 4.4 55.8 1.0 O A:GLY310 4.5 50.9 1.0 C17 A:81H602 4.5 50.6 1.0 N14 A:81H602 4.6 49.7 1.0 C A:GLY314 4.6 53.8 1.0 F34 A:81H602 4.7 51.6 1.0 N26 A:81H602 4.9 42.9 1.0 C A:MET313 4.9 52.5 1.0 CE1 A:PHE134 4.9 58.5 1.0 O A:GLY314 5.0 46.8 1.0

Fluorine binding site 6 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1129


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of S. Cerevisiae CYP51 Complexed with Vt-1129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:51.6 occ:1.00 F34 A:81H602 0.0 51.6 1.0 C33 A:81H602 1.4 48.9 1.0 C32 A:81H602 2.3 47.9 1.0 C35 A:81H602 2.4 50.6 1.0 C30 A:81H602 3.6 50.3 1.0 CD1 A:ILE139 3.6 55.8 1.0 C36 A:81H602 3.6 48.6 1.0 O A:GLY310 3.8 50.9 1.0 C A:GLY310 3.9 51.0 1.0 CMD A:HEM601 4.0 47.9 1.0 CG1 A:ILE139 4.0 50.4 1.0 CG2 A:ILE139 4.1 48.9 1.0 C29 A:81H602 4.1 49.3 1.0 N A:VAL311 4.2 48.5 1.0 CA A:GLY310 4.4 49.3 1.0 CA A:VAL311 4.4 52.4 1.0 C2D A:HEM601 4.4 51.6 1.0 CG1 A:VAL311 4.5 53.1 1.0 CE2 A:PHE134 4.5 55.8 1.0 F31 A:81H602 4.7 55.6 1.0 CB A:ILE139 4.8 55.6 1.0 C1D A:HEM601 4.8 47.4 1.0 CHD A:HEM601 5.0 46.5 1.0

Fluorine binding site 7 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1129


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of S. Cerevisiae CYP51 Complexed with Vt-1129 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:61.1 occ:1.00 F4 A:81H602 0.0 61.1 1.0 C2 A:81H602 1.3 63.8 1.0 F1 A:81H602 2.1 66.9 1.0 F3 A:81H602 2.1 65.6 1.0 O5 A:81H602 2.2 62.1 1.0 C6 A:81H602 2.8 55.5 1.0 C9 A:81H602 3.0 61.7 1.0 CB A:PRO238 3.4 65.6 1.0 CG A:PRO238 3.7 63.5 1.0 C7 A:81H602 3.9 55.8 1.0 C10 A:81H602 4.3 56.1 1.0 O A:PHE506 4.5 67.2 1.0 O A:SER508 4.5 62.2 1.0 NE2 A:HIS381 4.7 52.2 1.0 CE2 A:PHE241 4.8 63.0 1.0 CA A:PRO238 4.8 63.4 1.0 CD2 A:PHE241 4.8 64.6 1.0 CE1 A:HIS381 4.9 53.8 1.0 C8 A:81H602 5.0 52.0 1.0

Y.N.Ruma, A.Sagatova, M.V.Keniya, J.D.Tyndall, B.C.Monk. S. Cerevisiae CYP51 Complexed with Vt-1129 To Be Published.