Iron 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:

Fluorine

(F)

2 atoms

The binding sites of Iron atom in the Co-Complex CYP46A1 with Compound 3F (pdb code 7n6f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Co-Complex CYP46A1 with Compound 3F, PDB code: 7n6f:

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Co-Complex CYP46A1 with Compound 3F within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.5 occ:1.00 FE A:HEM501 0.0 9.5 1.0 NA A:HEM501 2.0 10.0 1.0 ND A:HEM501 2.0 9.6 1.0 NB A:HEM501 2.0 9.1 1.0 NC A:HEM501 2.0 9.3 1.0 N16 A:0I1502 2.1 8.9 1.0 SG A:CYS437 2.3 10.2 1.0 C1B A:HEM501 3.0 8.5 1.0 C17 A:0I1502 3.0 9.0 1.0 C1D A:HEM501 3.0 9.9 1.0 C1A A:HEM501 3.0 9.1 1.0 C4D A:HEM501 3.0 10.3 1.0 C15 A:0I1502 3.0 10.0 1.0 C4A A:HEM501 3.0 8.9 1.0 C1C A:HEM501 3.0 9.0 1.0 C4B A:HEM501 3.1 8.9 1.0 C4C A:HEM501 3.1 10.2 1.0 CHB A:HEM501 3.4 8.6 1.0 CB A:CYS437 3.4 10.1 1.0 CHC A:HEM501 3.4 9.5 1.0 CHD A:HEM501 3.4 10.4 1.0 CHA A:HEM501 3.4 10.3 1.0 C2B A:HEM501 4.2 8.8 1.0 CA A:CYS437 4.2 9.0 1.0 C2A A:HEM501 4.2 9.7 1.0 C3A A:HEM501 4.2 9.2 1.0 C2D A:HEM501 4.3 9.7 1.0 C3B A:HEM501 4.3 8.9 1.0 C3D A:HEM501 4.3 9.7 1.0 C3C A:HEM501 4.3 10.9 1.0 N18 A:0I1502 4.3 9.4 1.0 C2C A:HEM501 4.3 9.8 1.0 C14 A:0I1502 4.4 9.3 1.0 OG1 A:THR306 4.8 10.4 1.0 C19 A:0I1502 4.9 9.7 1.0 N A:GLY439 4.9 10.9 1.0 C A:CYS437 5.0 9.9 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