Fluorine in PDB 7n6f: Co-Complex CYP46A1 with Compound 3F

All present enzymatic activity of Co-Complex CYP46A1 with Compound 3F:
1.14.14.25;

The structure of Co-Complex CYP46A1 with Compound 3F, PDB code: 7n6f was solved by W.Lane, S.C.Gay, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.81 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.943, 63.585, 123.633, 90, 90, 90
R / Rfree (%)	16 / 18.5

The structure of Co-Complex CYP46A1 with Compound 3F also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Co-Complex CYP46A1 with Compound 3F (pdb code 7n6f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Co-Complex CYP46A1 with Compound 3F, PDB code: 7n6f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Co-Complex CYP46A1 with Compound 3F


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Complex CYP46A1 with Compound 3F within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:21.2 occ:1.00 F1 A:0I1502 0.0 21.2 1.0 C2 A:0I1502 1.4 18.1 1.0 C5 A:0I1502 2.4 16.7 1.0 C3 A:0I1502 2.4 16.9 1.0 N4 A:0I1502 3.0 15.3 1.0 CE1 A:PHE371 3.2 14.3 1.0 CD1 A:PHE371 3.2 12.9 1.0 CH2 A:TRP368 3.7 16.7 1.0 O A:HOH876 3.7 36.6 1.0 O A:GLY369 3.9 12.5 1.0 CA A:THR370 3.9 11.3 1.0 CZ2 A:TRP368 4.1 16.3 1.0 C6 A:0I1502 4.1 12.9 1.0 CZ3 A:TRP368 4.2 15.2 1.0 N A:THR370 4.2 11.6 1.0 C A:THR370 4.2 10.4 1.0 OH A:TYR109 4.2 13.9 1.0 C A:GLY369 4.3 12.3 1.0 CE2 A:PHE80 4.3 17.8 1.0 CZ A:PHE371 4.4 13.7 1.0 N A:PHE371 4.4 11.3 1.0 CG A:PHE371 4.5 11.4 1.0 O A:HOH725 4.5 21.3 1.0 CZ A:PHE80 4.5 15.7 1.0 CZ A:TYR109 4.6 14.0 1.0 O A:THR370 4.8 11.4 1.0 O7 A:0I1502 4.9 14.6 1.0 CE2 A:TRP368 4.9 15.0 1.0 CE2 A:TYR109 4.9 15.2 1.0 CE3 A:TRP368 4.9 14.7 1.0 C8 A:0I1502 5.0 11.1 1.0

Fluorine binding site 2 out of 2 in the Co-Complex CYP46A1 with Compound 3F


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Complex CYP46A1 with Compound 3F within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:14.4 occ:1.00 F24 A:0I1502 0.0 14.4 1.0 C23 A:0I1502 1.4 13.3 1.0 C22 A:0I1502 2.3 10.9 1.0 C25 A:0I1502 2.3 11.7 1.0 CB A:ALA474 3.2 13.5 0.5 CD2 A:LEU219 3.2 17.4 1.0 CG2 A:ILE301 3.5 13.4 1.0 CD1 A:ILE222 3.5 14.4 1.0 CB A:ALA474 3.5 19.3 0.5 C26 A:0I1502 3.6 11.0 1.0 C21 A:0I1502 3.6 10.5 1.0 C20 A:0I1502 4.1 10.3 1.0 CZ A:PHE121 4.2 16.4 1.0 SD A:MET218 4.4 18.6 0.5 SD A:MET218 4.5 16.5 0.5 CA A:ALA474 4.6 13.1 0.5 CE A:MET218 4.7 15.4 0.5 CG A:LEU219 4.7 16.7 1.0 CE A:MET218 4.7 13.8 0.5 CB A:ILE301 4.8 12.5 1.0 CE2 A:PHE121 4.8 17.0 1.0 CD2 A:LEU112 4.8 15.0 1.0 CA A:ALA474 4.9 18.2 0.5 CG1 A:ILE222 5.0 15.0 1.0

S.Ikeda, Y.Kajita, M.Miyamoto, K.Matsumiya, T.Ishii, T.Nishi, S.C.Gay, W.Lane, C.C.Constantinescu, D.Alagille, C.Papin, G.Tamagnan, T.Kuroita, T.Koike. Design and Synthesis of Aryl-Piperidine Derivatives As Potent and Selective Pet Tracers For Cholesterol 24-Hydroxylase (CH24H) Eur.J.Med.Chem. V. 240 14612 2022.
ISSN: ISSN 0223-5234
DOI: 10.1016/J.EJMECH.2022.114612