Iron in PDB 7ls3: Co-Complex CYP46A1 with 8114 (3F)

All present enzymatic activity of Co-Complex CYP46A1 with 8114 (3F):
1.14.14.25;

The structure of Co-Complex CYP46A1 with 8114 (3F), PDB code: 7ls3 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)	35.25 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.349, 63.603, 123.107, 90, 90, 90
R / Rfree (%)	19.4 / 24.4

The binding sites of Iron atom in the Co-Complex CYP46A1 with 8114 (3F) (pdb code 7ls3). 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 8114 (3F), PDB code: 7ls3:

Iron binding site 1 out of 1 in the Co-Complex CYP46A1 with 8114 (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 8114 (3F) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:19.6 occ:1.00 FE A:HEM501 0.0 19.6 1.0 ND A:HEM501 1.9 20.4 1.0 NA A:HEM501 2.0 20.0 1.0 NC A:HEM501 2.1 20.0 1.0 NB A:HEM501 2.1 19.2 1.0 N26 A:YCJ502 2.1 18.0 1.0 SG A:CYS437 2.3 20.9 1.0 C1D A:HEM501 3.0 20.4 1.0 C4D A:HEM501 3.0 20.8 1.0 C1A A:HEM501 3.0 20.7 1.0 C11 A:YCJ502 3.0 18.6 1.0 C4C A:HEM501 3.0 20.6 1.0 C12 A:YCJ502 3.0 19.0 1.0 C4A A:HEM501 3.0 19.9 1.0 C1B A:HEM501 3.0 19.4 1.0 C4B A:HEM501 3.1 19.6 1.0 C1C A:HEM501 3.1 20.8 1.0 CB A:CYS437 3.4 20.9 1.0 CHD A:HEM501 3.4 20.8 1.0 CHA A:HEM501 3.4 20.9 1.0 CHB A:HEM501 3.4 19.6 1.0 CHC A:HEM501 3.5 20.4 1.0 CA A:CYS437 4.2 22.1 1.0 C2A A:HEM501 4.2 21.0 1.0 C2D A:HEM501 4.2 21.3 1.0 C3D A:HEM501 4.2 21.4 1.0 C3A A:HEM501 4.2 20.5 1.0 C3C A:HEM501 4.3 21.7 1.0 C2B A:HEM501 4.3 19.6 1.0 C8 A:YCJ502 4.3 19.3 1.0 C3B A:HEM501 4.3 19.7 1.0 C2C A:HEM501 4.3 21.9 1.0 C9 A:YCJ502 4.3 18.9 1.0 N A:GLY439 4.9 23.4 1.0 C14 A:YCJ502 4.9 19.2 1.0 C A:CYS437 4.9 22.7 1.0

T.Koike, M.Yoshikawa, H.K.Ando, W.Farnaby, T.Nishi, E.Watanabe, J.Yano, M.Miyamoto, S.Kondo, T.Ishii, T.Kuroita. Discovery of Soticlestat, A Potent and Selective Inhibitor For Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34387987
DOI: 10.1021/ACS.JMEDCHEM.1C00864