Fluorine in PDB 4enh: Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound

All present enzymatic activity of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound:
1.14.13.98;

The structure of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound, PDB code: 4enh was solved by C.D.Stout, N.Mast, I.A.Pikuleva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.57 / 2.50
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.130, 121.130, 141.900, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 27.2

The structure of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound (pdb code 4enh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound, PDB code: 4enh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:81.0 occ:1.00 F20 A:FVX602 0.0 81.0 1.0 C19 A:FVX602 1.3 79.9 1.0 F22 A:FVX602 2.2 80.5 1.0 F21 A:FVX602 2.2 80.1 1.0 C16 A:FVX602 2.3 79.0 1.0 C15 A:FVX602 2.6 78.2 1.0 CE2 A:PHE371 2.9 27.0 1.0 CD2 A:PHE371 3.2 27.7 1.0 C17 A:FVX602 3.6 78.2 1.0 C14 A:FVX602 4.0 77.7 1.0 CZ A:PHE371 4.2 29.2 1.0 CE2 A:PHE80 4.3 55.5 1.0 OH A:TYR109 4.4 45.3 1.0 CZ A:TYR109 4.5 46.4 1.0 O A:GLY369 4.5 30.6 1.0 CH2 A:TRP368 4.5 35.5 1.0 CG A:PHE371 4.5 29.0 1.0 CZ2 A:TRP368 4.6 31.6 1.0 CA A:THR370 4.6 28.0 1.0 CE1 A:TYR109 4.7 47.6 1.0 C18 A:FVX602 4.7 77.6 1.0 CZ A:PHE80 4.8 55.6 1.0 C13 A:FVX602 4.9 77.3 1.0 C A:GLY369 4.9 29.3 1.0 C A:THR370 4.9 28.1 1.0 N A:PHE371 4.9 28.7 1.0 N A:THR370 5.0 28.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:80.1 occ:1.00 F21 A:FVX602 0.0 80.1 1.0 C19 A:FVX602 1.4 79.9 1.0 F22 A:FVX602 2.2 80.5 1.0 F20 A:FVX602 2.2 81.0 1.0 C16 A:FVX602 2.3 79.0 1.0 C17 A:FVX602 3.0 78.2 1.0 CH2 A:TRP368 3.1 35.5 1.0 CZ2 A:TRP368 3.2 31.6 1.0 O A:GLY369 3.3 30.6 1.0 CZ3 A:TRP368 3.3 32.1 1.0 C15 A:FVX602 3.3 78.2 1.0 O A:HOH785 3.4 55.0 1.0 C A:GLY369 3.5 29.3 1.0 CE2 A:TRP368 3.5 28.7 1.0 CE3 A:TRP368 3.6 31.3 1.0 CD2 A:TRP368 3.7 30.0 1.0 CE2 A:PHE371 3.9 27.0 1.0 N A:THR370 3.9 28.2 1.0 N A:GLY369 4.0 29.3 1.0 CA A:GLY369 4.0 29.6 1.0 CA A:THR370 4.2 28.0 1.0 C18 A:FVX602 4.3 77.6 1.0 NE1 A:TRP368 4.3 30.1 1.0 CD2 A:PHE371 4.4 27.7 1.0 C14 A:FVX602 4.5 77.7 1.0 CG A:TRP368 4.7 29.0 1.0 CZ A:PHE371 4.7 29.2 1.0 C A:THR370 4.9 28.1 1.0 C13 A:FVX602 4.9 77.3 1.0 CD1 A:TRP368 4.9 30.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:80.5 occ:1.00 F22 A:FVX602 0.0 80.5 1.0 C19 A:FVX602 1.3 79.9 1.0 F20 A:FVX602 2.2 81.0 1.0 F21 A:FVX602 2.2 80.1 1.0 C16 A:FVX602 2.3 79.0 1.0 C17 A:FVX602 2.8 78.2 1.0 CZ2 A:TRP368 2.8 31.6 1.0 CZ A:PHE80 3.2 55.6 1.0 CH2 A:TRP368 3.3 35.5 1.0 CE2 A:PHE80 3.4 55.5 1.0 C15 A:FVX602 3.4 78.2 1.0 CE2 A:TRP368 3.5 28.7 1.0 CE2 A:PHE371 4.0 27.0 1.0 NE1 A:TRP368 4.0 30.1 1.0 NH1 A:ARG226 4.0 87.3 1.0 C18 A:FVX602 4.1 77.6 1.0 CZ3 A:TRP368 4.3 32.1 1.0 NH2 A:ARG226 4.4 86.2 1.0 CZ A:ARG226 4.4 86.9 1.0 CD2 A:TRP368 4.4 30.0 1.0 CE1 A:PHE80 4.5 56.2 1.0 C14 A:FVX602 4.6 77.7 1.0 CD2 A:PHE80 4.7 56.0 1.0 CZ A:PHE371 4.7 29.2 1.0 CE3 A:TRP368 4.8 31.3 1.0 C13 A:FVX602 4.8 77.3 1.0 CD2 A:PHE371 4.8 27.7 1.0

N.Mast, M.Linger, M.Clark, J.Wiseman, C.D.Stout, I.A.Pikuleva. In Silico and Intuitive Predictions of CYP46A1 Inhibition By Marketed Drugs with Subsequent Enzyme Crystallization in Complex with Fluvoxamine. Mol.Pharmacol. V. 82 824 2012.
ISSN: ISSN 0026-895X
PubMed: 22859721
DOI: 10.1124/MOL.112.080424