Iron in PDB 6ma6: Human CYP3A4 Bound to An Inhibitor Metyrapone

All present enzymatic activity of Human CYP3A4 Bound to An Inhibitor Metyrapone:
1.14.14.55; 1.14.14.56;

The structure of Human CYP3A4 Bound to An Inhibitor Metyrapone, PDB code: 6ma6 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)	39.18 / 2.18
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.935, 101.457, 127.406, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 26

The binding sites of Iron atom in the Human CYP3A4 Bound to An Inhibitor Metyrapone (pdb code 6ma6). 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 Human CYP3A4 Bound to An Inhibitor Metyrapone, PDB code: 6ma6:

Iron binding site 1 out of 1 in the Human CYP3A4 Bound to An Inhibitor Metyrapone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human CYP3A4 Bound to An Inhibitor Metyrapone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:62.8 occ:1.00 FE A:HEM601 0.0 62.8 1.0 ND A:HEM601 1.9 61.2 1.0 NB A:HEM601 2.0 59.1 1.0 NA A:HEM601 2.0 62.5 1.0 NC A:HEM601 2.0 58.9 1.0 N14 A:MYT603 2.3 63.0 1.0 SG A:CYS442 2.3 67.2 1.0 C1D A:HEM601 2.9 59.1 1.0 C1B A:HEM601 3.0 58.0 1.0 C4A A:HEM601 3.0 60.1 1.0 C4D A:HEM601 3.0 58.6 1.0 C4C A:HEM601 3.0 59.8 1.0 C4B A:HEM601 3.1 66.8 1.0 C13 A:MYT603 3.1 65.1 1.0 C1C A:HEM601 3.1 59.5 1.0 C1A A:HEM601 3.1 67.2 1.0 C15 A:MYT603 3.2 73.4 1.0 CHD A:HEM601 3.3 57.1 1.0 CHB A:HEM601 3.3 62.9 1.0 CB A:CYS442 3.4 57.6 1.0 CHC A:HEM601 3.5 60.2 1.0 CHA A:HEM601 3.5 66.2 1.0 CA A:CYS442 4.1 77.6 1.0 C2D A:HEM601 4.1 54.3 1.0 C3D A:HEM601 4.2 59.0 1.0 C2B A:HEM601 4.2 57.4 1.0 C3B A:HEM601 4.2 56.5 1.0 C3A A:HEM601 4.3 59.1 1.0 C3C A:HEM601 4.3 65.7 1.0 C2C A:HEM601 4.3 67.7 1.0 C2A A:HEM601 4.3 59.0 1.0 C12 A:MYT603 4.5 70.4 1.0 C16 A:MYT603 4.5 64.8 1.0 CB A:ALA305 4.8 65.7 1.0 N A:GLY444 4.8 75.0 1.0 C A:CYS442 4.9 73.3 1.0

I.Sevrioukova, I.F.Sevrioukova. N/A N/A.
ISSN: ISSN 0006-2960
PubMed: 30676743
DOI: 10.1021/ACS.BIOCHEM.8B01221