Iron in PDB 7ksa: Crystal Structure of Human CYP3A4 with the Caged Inhibitor

All present enzymatic activity of Crystal Structure of Human CYP3A4 with the Caged Inhibitor:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

The structure of Crystal Structure of Human CYP3A4 with the Caged Inhibitor, PDB code: 7ksa was solved by I.S.Sevrioukova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.50 / 2.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.57, 95, 121.69, 90, 90, 90
R / Rfree (%)	22.8 / 26.6

The structure of Crystal Structure of Human CYP3A4 with the Caged Inhibitor also contains other interesting chemical elements:

Ruthenium

(Ru)

1 atom

The binding sites of Iron atom in the Crystal Structure of Human CYP3A4 with the Caged Inhibitor (pdb code 7ksa). 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 with the Caged Inhibitor, PDB code: 7ksa:

Iron binding site 1 out of 1 in the Crystal Structure of Human CYP3A4 with the Caged Inhibitor


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 with the Caged Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:68.3 occ:1.00 FE A:HEM601 0.0 68.3 1.0 NB A:HEM601 2.0 65.3 1.0 ND A:HEM601 2.0 72.5 1.0 NC A:HEM601 2.0 73.9 1.0 NA A:HEM601 2.1 73.7 1.0 O07 A:X8P602 2.3 94.6 1.0 SG A:CYS442 2.3 73.9 1.0 C1C A:HEM601 3.1 62.8 1.0 C4B A:HEM601 3.1 63.7 1.0 C1D A:HEM601 3.1 74.1 1.0 C4D A:HEM601 3.1 64.9 1.0 C1A A:HEM601 3.1 74.2 1.0 C4C A:HEM601 3.1 78.7 1.0 C1B A:HEM601 3.1 67.8 1.0 C4A A:HEM601 3.1 75.5 1.0 CHC A:HEM601 3.4 73.4 1.0 CHA A:HEM601 3.4 67.2 1.0 CHD A:HEM601 3.4 77.0 1.0 CHB A:HEM601 3.4 73.7 1.0 CB A:CYS442 3.5 81.1 1.0 C06 A:X8P602 3.6 102.7 1.0 C01 A:X8P602 4.1 163.8 1.0 CA A:CYS442 4.2 79.5 1.0 N08 A:X8P602 4.2 121.9 1.0 C2D A:HEM601 4.3 68.5 1.0 C2C A:HEM601 4.3 73.9 1.0 C3D A:HEM601 4.3 71.0 1.0 C3B A:HEM601 4.3 64.1 1.0 C3C A:HEM601 4.3 67.2 1.0 C2B A:HEM601 4.3 58.4 1.0 C2A A:HEM601 4.3 83.1 1.0 C3A A:HEM601 4.3 82.7 1.0 O05 A:X8P602 4.6 131.1 1.0 C02 A:X8P602 4.9 160.5 1.0 CB A:ALA305 4.9 92.6 1.0 C A:CYS442 4.9 79.8 1.0

N.Toupin, S.Steinke, S.Nadella, A.Li, T.Rohrabaugh, E.Samuels, C.Turro, I.S.Sevrioukova, J.Kodanko. Photosensitive Ru(II) Complexes As Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4 To Be Published.