Fluorine in PDB 5ul0: S. Cerevisiae CYP51 Complexed with Vt-1161

The structure of S. Cerevisiae CYP51 Complexed with Vt-1161, PDB code: 5ul0 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)	30.97 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.800, 67.140, 81.430, 90.00, 99.45, 90.00
R / Rfree (%)	20.4 / 25.3

The structure of S. Cerevisiae CYP51 Complexed with Vt-1161 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the S. Cerevisiae CYP51 Complexed with Vt-1161 (pdb code 5ul0). 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-1161, PDB code: 5ul0:
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-1161


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-1161 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:51.4 occ:1.00 FBE A:VT1602 0.0 51.4 1.0 CBD A:VT1602 1.4 54.2 1.0 FBF A:VT1602 2.2 55.9 1.0 FBG A:VT1602 2.2 54.6 1.0 CBC A:VT1602 2.3 44.4 1.0 OBB A:VT1602 2.7 43.6 1.0 CBA A:VT1602 3.4 37.5 1.0 CB A:PRO238 3.5 38.3 1.0 CAZ A:VT1602 3.8 41.2 1.0 CG A:PRO238 4.2 42.8 1.0 CD2 A:PHE241 4.3 44.9 1.0 CBH A:VT1602 4.3 35.1 1.0 CE2 A:PHE241 4.4 49.4 1.0 CA A:PRO238 4.8 43.5 1.0 CAY A:VT1602 5.0 35.4 1.0

Fluorine binding site 2 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1161


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-1161 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:55.9 occ:1.00 FBF A:VT1602 0.0 55.9 1.0 CBD A:VT1602 1.3 54.2 1.0 FBG A:VT1602 2.2 54.6 1.0 FBE A:VT1602 2.2 51.4 1.0 CBC A:VT1602 2.3 44.4 1.0 OBB A:VT1602 2.8 43.6 1.0 CE2 A:TYR72 3.2 39.0 1.0 CD2 A:TYR72 3.9 38.7 1.0 CZ A:TYR72 4.1 40.2 1.0 CBA A:VT1602 4.1 37.5 1.0 OH A:TYR72 4.2 36.6 1.0 CA A:GLY73 4.3 45.3 1.0 CE1 A:HIS381 4.6 36.9 1.0 NE2 A:HIS381 4.9 35.2 1.0 CAZ A:VT1602 4.9 41.2 1.0 CBH A:VT1602 4.9 35.1 1.0 N A:GLY73 5.0 44.4 1.0

Fluorine binding site 3 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1161


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-1161 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:54.6 occ:1.00 FBG A:VT1602 0.0 54.6 1.0 CBD A:VT1602 1.3 54.2 1.0 FBF A:VT1602 2.2 55.9 1.0 FBE A:VT1602 2.2 51.4 1.0 CBC A:VT1602 2.3 44.4 1.0 OBB A:VT1602 3.5 43.6 1.0 O A:THR507 3.7 45.4 1.0 CA A:THR507 4.0 47.2 1.0 O A:PHE506 4.1 43.8 1.0 C A:THR507 4.1 48.6 1.0 CB A:PRO238 4.2 38.3 1.0 CG A:PRO238 4.4 42.8 1.0 CBA A:VT1602 4.5 37.5 1.0 CA A:GLY73 4.6 45.3 1.0 CAZ A:VT1602 4.7 41.2 1.0 O A:GLY73 4.7 47.8 1.0 CB A:THR507 4.8 43.2 1.0 C A:PHE506 4.9 44.2 1.0 N A:THR507 5.0 44.7 1.0

Fluorine binding site 4 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1161


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-1161 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:33.1 occ:1.00 FAR A:VT1602 0.0 33.1 1.0 CAQ A:VT1602 1.4 31.8 1.0 FAS A:VT1602 2.2 30.4 1.0 CAT A:VT1602 2.3 30.9 1.0 CAB A:VT1602 2.4 31.6 1.0 FAP A:VT1602 2.6 32.1 1.0 NBK A:VT1602 2.6 31.2 1.0 CAI A:VT1602 2.8 31.0 1.0 CAC A:VT1602 2.9 28.3 1.0 CAO A:VT1602 3.0 30.4 1.0 CAU A:VT1602 3.5 31.9 1.0 OAA A:VT1602 3.6 27.8 1.0 CZ A:PHE236 3.6 40.2 1.0 CG2 A:THR130 3.8 34.1 1.0 CBJ A:VT1602 3.9 29.2 1.0 CE1 A:PHE236 4.0 38.4 1.0 CAJ A:VT1602 4.0 31.4 1.0 CE A:MET509 4.0 35.7 1.0 CAN A:VT1602 4.1 29.1 1.0 NAD A:VT1602 4.2 30.9 1.0 CAV A:VT1602 4.6 30.0 1.0 CD2 A:LEU129 4.6 39.5 1.0 CE2 A:PHE236 4.7 38.2 1.0 CZ A:PHE134 4.7 33.9 1.0 CAW A:VT1602 4.8 31.6 1.0 CAK A:VT1602 4.9 33.0 1.0 CAE A:VT1602 4.9 28.3 1.0 CAL A:VT1602 4.9 34.8 1.0 O A:HOH713 5.0 32.6 1.0

Fluorine binding site 5 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1161


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-1161 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:30.4 occ:1.00 FAS A:VT1602 0.0 30.4 1.0 CAQ A:VT1602 1.3 31.8 1.0 FAR A:VT1602 2.2 33.1 1.0 CAB A:VT1602 2.3 31.6 1.0 CAT A:VT1602 2.3 30.9 1.0 OAA A:VT1602 2.7 27.8 1.0 CAI A:VT1602 2.7 31.0 1.0 CAU A:VT1602 2.8 31.9 1.0 O A:HOH713 3.1 32.6 1.0 CAJ A:VT1602 3.1 31.4 1.0 NBK A:VT1602 3.5 31.2 1.0 CE2 A:TYR140 3.5 34.6 1.0 CAO A:VT1602 3.6 30.4 1.0 CAC A:VT1602 3.7 28.3 1.0 CG2 A:THR130 3.9 34.1 1.0 FAP A:VT1602 4.0 32.1 1.0 CAV A:VT1602 4.1 30.0 1.0 OH A:TYR140 4.1 33.8 1.0 CAK A:VT1602 4.2 33.0 1.0 CZ A:TYR140 4.3 36.0 1.0 CD2 A:TYR140 4.4 31.0 1.0 CBJ A:VT1602 4.6 29.2 1.0 CAN A:VT1602 4.6 29.1 1.0 CD2 A:LEU129 4.7 39.5 1.0 NAD A:VT1602 4.8 30.9 1.0 CAL A:VT1602 4.8 34.8 1.0 CG A:TYR126 4.9 35.1 1.0 CD2 A:TYR126 4.9 31.7 1.0 CAW A:VT1602 4.9 31.6 1.0

Fluorine binding site 6 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1161


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-1161 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:32.1 occ:1.00 FAP A:VT1602 0.0 32.1 1.0 CAO A:VT1602 1.4 30.4 1.0 CAN A:VT1602 2.3 29.1 1.0 CAI A:VT1602 2.4 31.0 1.0 FAR A:VT1602 2.6 33.1 1.0 CAC A:VT1602 2.8 28.3 1.0 CAB A:VT1602 2.9 31.6 1.0 NAD A:VT1602 3.2 30.9 1.0 CAQ A:VT1602 3.3 31.8 1.0 CZ A:PHE236 3.3 40.2 1.0 CAE A:VT1602 3.3 28.3 1.0 CA A:GLY314 3.3 32.8 1.0 CAL A:VT1602 3.6 34.8 1.0 CAJ A:VT1602 3.6 31.4 1.0 CZ A:PHE134 3.9 33.9 1.0 FAS A:VT1602 4.0 30.4 1.0 N A:GLY314 4.0 31.9 1.0 CE1 A:PHE236 4.1 38.4 1.0 CAK A:VT1602 4.1 33.0 1.0 CE2 A:PHE236 4.2 38.2 1.0 OAA A:VT1602 4.3 27.8 1.0 NAH A:VT1602 4.4 36.6 1.0 NAF A:VT1602 4.4 31.0 1.0 CAT A:VT1602 4.5 30.9 1.0 NBK A:VT1602 4.6 31.2 1.0 C A:GLY314 4.6 29.0 1.0 CE2 A:PHE134 4.6 35.2 1.0 O A:GLY310 4.6 31.6 1.0 FAM A:VT1602 4.7 28.5 1.0 C A:MET313 4.8 34.0 1.0 CE1 A:PHE134 4.9 34.7 1.0 O A:GLY314 4.9 28.6 1.0 NAG A:VT1602 4.9 37.3 1.0

Fluorine binding site 7 out of 7 in the S. Cerevisiae CYP51 Complexed with Vt-1161


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-1161 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:28.5 occ:1.00 FAM A:VT1602 0.0 28.5 1.0 CAL A:VT1602 1.4 34.8 1.0 CAK A:VT1602 2.4 33.0 1.0 CAN A:VT1602 2.4 29.1 1.0 O A:GLY310 3.5 31.6 1.0 CAO A:VT1602 3.6 30.4 1.0 CAJ A:VT1602 3.6 31.4 1.0 CD1 A:ILE139 3.6 38.0 1.0 C A:GLY310 3.8 33.1 1.0 CMD A:HEM601 3.9 26.3 1.0 CG2 A:ILE139 3.9 31.0 1.0 CAI A:VT1602 4.1 31.0 1.0 CG1 A:ILE139 4.2 34.0 1.0 CE2 A:PHE134 4.2 35.2 1.0 CA A:GLY310 4.3 34.2 1.0 N A:VAL311 4.3 33.8 1.0 C2D A:HEM601 4.3 34.0 1.0 CA A:VAL311 4.6 33.7 1.0 FAP A:VT1602 4.7 32.1 1.0 CZ A:PHE134 4.7 33.9 1.0 CB A:ILE139 4.7 36.5 1.0 C1D A:HEM601 4.8 31.6 1.0 CG2 A:VAL311 4.8 25.1 1.0 CHD A:HEM601 4.9 30.3 1.0 CD2 A:PHE134 4.9 29.3 1.0 C3D A:HEM601 5.0 31.2 1.0

B.C.Monk, M.Sabherwal, J.D.A.Tyndall. Structure of Pre-Clinical Drug Vt-1161 with Saccharomyces Cerevisiae Lanosterol 14ALPHA Demthylase To Be Published.