Iron in PDB 7lrl: Co-Complex CYP46A1 with 7742 (Soticlestat/Tak-935))

All present enzymatic activity of Co-Complex CYP46A1 with 7742 (Soticlestat/Tak-935)):
1.14.14.25;

The structure of Co-Complex CYP46A1 with 7742 (Soticlestat/Tak-935)), PDB code: 7lrl 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)	35.27 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.241, 63.532, 123.749, 90, 90, 90
R / Rfree (%)	21.9 / 23.7

The binding sites of Iron atom in the Co-Complex CYP46A1 with 7742 (Soticlestat/Tak-935)) (pdb code 7lrl). 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 7742 (Soticlestat/Tak-935)), PDB code: 7lrl:

Iron binding site 1 out of 1 in the Co-Complex CYP46A1 with 7742 (Soticlestat/Tak-935))


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 7742 (Soticlestat/Tak-935)) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:10.2 occ:1.00 FE A:HEM501 0.0 10.2 1.0 NB A:HEM501 2.0 9.4 1.0 NC A:HEM501 2.0 11.1 1.0 NA A:HEM501 2.0 11.1 1.0 ND A:HEM501 2.1 9.4 1.0 N26 A:YBS502 2.1 8.4 1.0 SG A:CYS437 2.3 9.4 1.0 C27 A:YBS502 3.0 10.4 1.0 C25 A:YBS502 3.0 10.9 1.0 C4B A:HEM501 3.0 11.0 1.0 C1B A:HEM501 3.0 10.7 1.0 C1C A:HEM501 3.0 11.0 1.0 C4C A:HEM501 3.1 10.2 1.0 C4A A:HEM501 3.1 9.8 1.0 C1A A:HEM501 3.1 10.8 1.0 C1D A:HEM501 3.1 8.8 1.0 C4D A:HEM501 3.1 9.8 1.0 CB A:CYS437 3.4 10.5 1.0 CHB A:HEM501 3.4 10.7 1.0 CHC A:HEM501 3.4 11.4 1.0 CHD A:HEM501 3.4 9.7 1.0 CHA A:HEM501 3.4 8.7 1.0 CA A:CYS437 4.1 11.0 1.0 C2B A:HEM501 4.2 10.1 1.0 C3B A:HEM501 4.2 11.1 1.0 C2C A:HEM501 4.3 11.5 1.0 C3C A:HEM501 4.3 11.1 1.0 C2A A:HEM501 4.3 9.0 1.0 C3A A:HEM501 4.3 9.7 1.0 C3D A:HEM501 4.3 7.9 1.0 C2D A:HEM501 4.3 8.8 1.0 C28 A:YBS502 4.3 10.8 1.0 C24 A:YBS502 4.3 10.4 1.0 C23 A:YBS502 4.9 10.7 1.0 C A:CYS437 4.9 11.2 1.0 N A:GLY439 4.9 12.3 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