Iron in PDB 7lxl: Crystal Structure of Human CYP3A4 Bound to the Testosterone Dimer

All present enzymatic activity of Crystal Structure of Human CYP3A4 Bound to the Testosterone Dimer:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

The structure of Crystal Structure of Human CYP3A4 Bound to the Testosterone Dimer, PDB code: 7lxl was solved by I.F.Sevrioukova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.38 / 2.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.869, 101.67, 127.7, 90, 90, 90
R / Rfree (%)	24.4 / 28.8

The binding sites of Iron atom in the Crystal Structure of Human CYP3A4 Bound to the Testosterone Dimer (pdb code 7lxl). 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 Crystal Structure of Human CYP3A4 Bound to the Testosterone Dimer, PDB code: 7lxl:

Iron binding site 1 out of 1 in the Crystal Structure of Human CYP3A4 Bound to the Testosterone Dimer


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human CYP3A4 Bound to the Testosterone Dimer within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:50.1 occ:1.00 FE A:HEM601 0.0 50.1 1.0 NA A:HEM601 2.0 38.4 1.0 NB A:HEM601 2.0 49.0 1.0 ND A:HEM601 2.1 54.6 1.0 NC A:HEM601 2.1 49.2 1.0 SG A:CYS442 2.4 68.2 1.0 C1C A:HEM601 3.1 38.3 1.0 C4C A:HEM601 3.1 44.6 1.0 C4A A:HEM601 3.1 39.7 1.0 C4B A:HEM601 3.1 49.4 1.0 C1D A:HEM601 3.1 46.1 1.0 C1A A:HEM601 3.1 53.4 1.0 C1B A:HEM601 3.1 43.8 1.0 C4D A:HEM601 3.1 42.0 1.0 CHC A:HEM601 3.4 46.4 1.0 CHD A:HEM601 3.4 43.8 1.0 CHB A:HEM601 3.4 38.2 1.0 CHA A:HEM601 3.4 42.9 1.0 CB A:CYS442 3.6 55.1 1.0 C45 A:YNV602 3.7 128.9 1.0 O44 A:YNV602 4.1 164.4 1.0 C42 A:YNV602 4.1 115.8 1.0 CA A:CYS442 4.2 43.2 1.0 C2C A:HEM601 4.3 46.0 1.0 C3C A:HEM601 4.3 45.5 1.0 C3A A:HEM601 4.3 41.6 1.0 C2A A:HEM601 4.3 43.6 1.0 C2D A:HEM601 4.3 58.0 1.0 C3D A:HEM601 4.3 42.7 1.0 C2B A:HEM601 4.3 42.4 1.0 C3B A:HEM601 4.3 51.1 1.0 C43 A:YNV602 4.5 133.9 1.0 C41 A:YNV602 4.6 105.1 1.0 C39 A:YNV602 4.8 120.7 1.0 C A:CYS442 4.9 59.6 1.0 N A:ILE443 5.0 47.1 1.0

A.Paquin, Y.Oufqir, I.F.Sevrioukova, C.Reyes-Moreno, G.Berube. Innovative C2-Symmetric Testosterone and Androstenedione Dimers: Design, Synthesis, Biological Evaluation on Prostate Cancer Cell Lines and Binding Study to Recombinant CYP3A4 Eur.J.Med.Chem. 2021.
ISSN: ISSN 0223-5234