Fluorine in PDB 4j14: Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound

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

The structure of Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound, PDB code: 4j14 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)	92.78 / 2.50
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.640, 121.640, 143.390, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 26.3

The structure of Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole 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 Posaconazole Bound (pdb code 4j14). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound, PDB code: 4j14:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole 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 Posaconazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:39.3 occ:1.00 FAE A:X2N602 0.0 39.3 1.0 CBI A:X2N602 1.3 37.6 1.0 CAG A:X2N602 2.3 40.9 1.0 CAR A:X2N602 2.4 36.3 1.0 C2 A:X2N602 2.9 37.0 1.0 CAV A:X2N602 3.1 37.8 1.0 CBC A:X2N602 3.2 30.9 1.0 CG2 A:THR475 3.3 22.2 1.0 CAP A:X2N602 3.5 41.3 1.0 NBE A:X2N602 3.5 31.5 1.0 CBJ A:X2N602 3.6 36.3 1.0 CG2 A:THR306 3.6 22.7 1.0 NBV A:X2N602 3.8 30.9 1.0 CBO A:X2N602 4.0 38.1 1.0 CB A:ALA474 4.1 31.0 1.0 OBH A:X2N602 4.3 37.7 1.0 C7 A:X2N602 4.3 40.1 1.0 FAF A:X2N602 4.6 40.9 1.0 CG2 A:ILE301 4.6 24.5 1.0 O A:ALA474 4.7 29.1 1.0 CB A:THR475 4.7 24.5 1.0 CA A:ALA302 4.7 23.7 1.0 CAQ A:X2N602 4.8 29.2 1.0 C A:ALA474 4.8 29.2 1.0 CG A:GLU305 4.9 23.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole 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 Posaconazole Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:40.9 occ:1.00 FAF A:X2N602 0.0 40.9 1.0 CAP A:X2N602 1.3 41.3 1.0 CAG A:X2N602 2.3 40.9 1.0 CBO A:X2N602 2.4 38.1 1.0 CE1 A:PHE121 3.0 34.3 1.0 CZ A:PHE121 3.0 33.1 1.0 O A:THR298 3.2 27.0 1.0 N A:ALA302 3.5 24.4 1.0 CB A:ILE301 3.5 25.7 1.0 CD1 A:PHE121 3.5 35.5 1.0 CE2 A:PHE121 3.6 35.8 1.0 CBI A:X2N602 3.6 37.6 1.0 CBJ A:X2N602 3.6 36.3 1.0 CG2 A:ILE301 3.7 24.5 1.0 CA A:THR298 3.8 28.1 1.0 C A:THR298 3.9 27.4 1.0 CB A:ALA302 4.0 23.8 1.0 CD2 A:PHE121 4.0 34.1 1.0 CG A:PHE121 4.0 36.0 1.0 CA A:ALA302 4.1 23.7 1.0 CAR A:X2N602 4.2 36.3 1.0 C A:ILE301 4.2 24.7 1.0 O A:VAL297 4.2 28.0 1.0 CA A:ILE301 4.3 25.0 1.0 CG2 A:THR298 4.4 25.0 1.0 FAE A:X2N602 4.6 39.3 1.0 N A:ILE301 4.6 25.7 1.0 CB A:THR298 4.7 27.8 1.0 N A:THR298 4.7 28.4 1.0 CG1 A:ILE301 4.7 26.7 1.0 C A:VAL297 4.9 28.1 1.0

N.Mast, W.Zheng, C.D.Stout, I.A.Pikuleva. Antifungal Azoles: Structural Insights Into Undesired Tight Binding to Cholesterol-Metabolizing CYP46A1. Mol.Pharmacol. V. 84 86 2013.
ISSN: ISSN 0026-895X
PubMed: 23604141
DOI: 10.1124/MOL.113.085902