Iron in PDB 7n3l: Co-Complex CYP46A1 with 0420 (Compound 6)

All present enzymatic activity of Co-Complex CYP46A1 with 0420 (Compound 6):
1.14.14.25;

The structure of Co-Complex CYP46A1 with 0420 (Compound 6), PDB code: 7n3l was solved by W.Lane, J.Yano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.44 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.494, 63.679, 124.637, 90, 90, 90
R / Rfree (%)	16.7 / 20

The binding sites of Iron atom in the Co-Complex CYP46A1 with 0420 (Compound 6) (pdb code 7n3l). 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 0420 (Compound 6), PDB code: 7n3l:

Iron binding site 1 out of 1 in the Co-Complex CYP46A1 with 0420 (Compound 6)


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 0420 (Compound 6) 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 ND A:HEM501 1.9 9.1 1.0 NA A:HEM501 2.0 9.8 1.0 NC A:HEM501 2.0 9.4 1.0 NB A:HEM501 2.1 8.8 1.0 N21 A:04Y503 2.1 10.6 1.0 SG A:CYS437 2.3 11.2 1.0 C1D A:HEM501 2.9 9.4 1.0 C4D A:HEM501 3.0 9.6 1.0 C1A A:HEM501 3.0 8.9 1.0 C7 A:04Y503 3.0 9.8 1.0 C1B A:HEM501 3.0 8.4 1.0 C1C A:HEM501 3.0 9.2 1.0 C4C A:HEM501 3.0 9.4 1.0 C4A A:HEM501 3.0 9.3 1.0 C4B A:HEM501 3.0 8.8 1.0 C8 A:04Y503 3.1 9.8 1.0 CHD A:HEM501 3.4 9.8 1.0 CHA A:HEM501 3.4 9.7 1.0 CHC A:HEM501 3.4 8.9 1.0 CHB A:HEM501 3.4 8.1 1.0 CB A:CYS437 3.4 10.6 1.0 CA A:CYS437 4.2 11.3 1.0 C2A A:HEM501 4.2 10.1 1.0 C2D A:HEM501 4.2 10.0 1.0 C2C A:HEM501 4.2 9.3 1.0 C2B A:HEM501 4.2 8.1 1.0 C3C A:HEM501 4.3 9.5 1.0 C3D A:HEM501 4.3 9.8 1.0 C3A A:HEM501 4.3 9.6 1.0 C3B A:HEM501 4.3 8.9 1.0 C6 A:04Y503 4.3 9.7 1.0 C11 A:04Y503 4.4 10.0 1.0 OG1 A:THR306 4.9 10.2 1.0 N A:GLY439 4.9 12.3 1.0 C10 A:04Y503 4.9 9.7 1.0 C A:CYS437 5.0 12.2 1.0

Y.Kajita, S.Ikeda, M.Yoshikawa, H.Fukuda, E.Watanabe, J.Yano, W.Lane, M.Miyamoto, T.Ishii, T.Nishi, T.Koike. Discovery of Novel 3-Piperidinyl Pyridine Derivatives As Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem. V. 65 3343 2022.
ISSN: ISSN 0022-2623
PubMed: 35166541
DOI: 10.1021/ACS.JMEDCHEM.1C01898