Iron in PDB 8so1: Human CYP3A4 Bound to Three Caffeine Molecules

All present enzymatic activity of Human CYP3A4 Bound to Three Caffeine Molecules:
1.14.14.1; 1.14.14.55; 1.14.14.56; 1.14.14.73;

The structure of Human CYP3A4 Bound to Three Caffeine Molecules, PDB code: 8so1 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)	39.96 / 2.05
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.809, 100.86, 131.039, 90, 90, 90
R / Rfree (%)	20.5 / 23.8

The binding sites of Iron atom in the Human CYP3A4 Bound to Three Caffeine Molecules (pdb code 8so1). 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 Three Caffeine Molecules, PDB code: 8so1:

Iron binding site 1 out of 1 in the Human CYP3A4 Bound to Three Caffeine Molecules


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 Three Caffeine Molecules within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:55.1 occ:1.00 FE A:HEM601 0.0 55.1 1.0 ND A:HEM601 2.1 59.4 1.0 NC A:HEM601 2.1 63.2 1.0 NB A:HEM601 2.1 62.9 1.0 NA A:HEM601 2.1 60.7 1.0 SG A:CYS442 2.2 60.4 1.0 C1C A:HEM601 3.1 60.3 1.0 C4D A:HEM601 3.1 64.0 1.0 C4C A:HEM601 3.1 62.3 1.0 C1D A:HEM601 3.1 64.5 1.0 C1B A:HEM601 3.1 62.2 1.0 C4B A:HEM601 3.1 59.1 1.0 C4A A:HEM601 3.1 62.4 1.0 C1A A:HEM601 3.1 63.4 1.0 CB A:CYS442 3.3 63.8 1.0 CHB A:HEM601 3.4 62.1 1.0 CHC A:HEM601 3.4 58.3 1.0 CHD A:HEM601 3.5 58.8 1.0 CHA A:HEM601 3.5 60.8 1.0 N9 A:CFF602 3.7 69.7 0.7 C8 A:CFF602 3.7 68.3 0.7 CA A:CYS442 3.9 61.9 1.0 C4 A:CFF602 4.2 72.7 0.7 C2C A:HEM601 4.3 63.2 1.0 C3C A:HEM601 4.3 61.8 1.0 N7 A:CFF602 4.3 68.3 0.7 C2D A:HEM601 4.3 62.4 1.0 C3D A:HEM601 4.3 64.3 1.0 C3B A:HEM601 4.3 62.0 1.0 C2B A:HEM601 4.3 62.6 1.0 C3A A:HEM601 4.3 64.6 1.0 C2A A:HEM601 4.3 64.7 1.0 C5 A:CFF602 4.6 71.3 0.7 C A:CYS442 4.7 62.0 1.0 CB A:ALA305 4.8 62.6 1.0 N A:GLY444 4.8 61.2 1.0 N A:ILE443 4.9 65.4 1.0 N3 A:CFF602 4.9 71.5 0.7 O A:ALA305 4.9 58.6 1.0

I.F.Sevrioukova, I.F.Sevrioukova. N/A N/A.
ISSN: ESSN 1083-351X