Iron in PDB 3nxu: Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir

All present enzymatic activity of Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir:
1.14.13.32; 1.14.13.67; 1.14.13.97;

The structure of Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir, PDB code: 3nxu was solved by I.F.Sevrioukova, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.40 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.123, 94.690, 93.130, 90.00, 124.25, 90.00
R / Rfree (%)	23.2 / 26.2

The binding sites of Iron atom in the Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir (pdb code 3nxu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir, PDB code: 3nxu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir


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 Cytochrome P4503A4 Bound to An Inhibitor Ritonavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe508 b:25.1 occ:1.00 FE A:HEM508 0.0 25.1 1.0 NA A:HEM508 2.0 25.6 1.0 NC A:HEM508 2.0 26.6 1.0 ND A:HEM508 2.0 24.7 1.0 NB A:HEM508 2.1 26.9 1.0 N5 A:RIT600 2.2 33.1 1.0 SG A:CYS442 2.3 30.5 1.0 C1A A:HEM508 3.0 27.7 1.0 C4A A:HEM508 3.0 28.1 1.0 C1C A:HEM508 3.1 25.8 1.0 C4D A:HEM508 3.1 26.0 1.0 C4 A:RIT600 3.1 34.1 1.0 C4B A:HEM508 3.1 25.8 1.0 C1B A:HEM508 3.1 26.0 1.0 C1D A:HEM508 3.1 25.5 1.0 C4C A:HEM508 3.1 25.2 1.0 C1 A:RIT600 3.2 34.6 1.0 CB A:CYS442 3.4 25.8 1.0 CHC A:HEM508 3.4 26.1 1.0 CHA A:HEM508 3.4 24.5 1.0 CHB A:HEM508 3.4 26.7 1.0 CHD A:HEM508 3.5 25.0 1.0 CA A:CYS442 4.1 26.8 1.0 C3A A:HEM508 4.3 28.2 1.0 C2 A:RIT600 4.3 35.3 1.0 C2A A:HEM508 4.3 27.8 1.0 C2C A:HEM508 4.3 25.9 1.0 C3C A:HEM508 4.3 25.1 1.0 C3D A:HEM508 4.3 25.5 1.0 C2B A:HEM508 4.3 26.8 1.0 C2D A:HEM508 4.3 25.0 1.0 C3B A:HEM508 4.4 28.4 1.0 S3 A:RIT600 4.4 35.2 1.0 C A:CYS442 4.8 27.6 1.0 N A:GLY444 4.9 25.8 1.0 N A:ILE443 5.0 26.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Human Cytochrome P4503A4 Bound to An Inhibitor Ritonavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe508 b:30.9 occ:1.00 FE B:HEM508 0.0 30.9 1.0 ND B:HEM508 2.0 32.2 1.0 NA B:HEM508 2.0 32.5 1.0 NC B:HEM508 2.0 33.3 1.0 NB B:HEM508 2.0 32.1 1.0 SG B:CYS442 2.3 32.8 1.0 N5 B:RIT600 2.3 42.0 1.0 C4 B:RIT600 2.7 45.3 1.0 C1A B:HEM508 3.0 32.7 1.0 C4D B:HEM508 3.1 32.7 1.0 C1D B:HEM508 3.1 33.0 1.0 C4A B:HEM508 3.1 33.3 1.0 C1C B:HEM508 3.1 32.1 1.0 C4B B:HEM508 3.1 31.6 1.0 C4C B:HEM508 3.1 32.2 1.0 C1B B:HEM508 3.1 31.9 1.0 CB B:CYS442 3.3 32.9 1.0 C1 B:RIT600 3.4 45.9 1.0 CHA B:HEM508 3.4 32.7 1.0 CHD B:HEM508 3.5 33.0 1.0 CHC B:HEM508 3.5 31.8 1.0 CHB B:HEM508 3.5 32.1 1.0 CA B:CYS442 4.0 32.2 1.0 C2A B:HEM508 4.3 33.4 1.0 C3A B:HEM508 4.3 32.8 1.0 S3 B:RIT600 4.3 46.5 1.0 C3D B:HEM508 4.3 33.0 1.0 C2D B:HEM508 4.3 32.1 1.0 C2C B:HEM508 4.3 32.6 1.0 C2B B:HEM508 4.3 32.3 1.0 C3B B:HEM508 4.3 32.2 1.0 C3C B:HEM508 4.4 32.8 1.0 C2 B:RIT600 4.4 46.3 1.0 C B:CYS442 4.8 33.9 1.0 N B:GLY444 5.0 35.8 1.0

I.F.Sevrioukova, T.L.Poulos. Structure and Mechanism of the Complex Between Cytochrome P4503A4 and Ritonavir. Proc.Natl.Acad.Sci.Usa V. 107 18422 2010.
ISSN: ISSN 0027-8424
PubMed: 20937904
DOI: 10.1073/PNAS.1010693107