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Iron in PDB 3tjs: Crystal Structure of the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl Ritonavir

Enzymatic activity of Crystal Structure of the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl Ritonavir

All present enzymatic activity of Crystal Structure of the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl Ritonavir:
1.14.13.32;

Protein crystallography data

The structure of Crystal Structure of the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl Ritonavir, PDB code: 3tjs 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) 38.40 / 2.25
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 78.790, 98.600, 125.070, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 29.7

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl Ritonavir (pdb code 3tjs). 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 the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl Ritonavir, PDB code: 3tjs:

Iron binding site 1 out of 1 in 3tjs

Go back to Iron Binding Sites List in 3tjs
Iron binding site 1 out of 1 in the Crystal Structure of the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl 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 the Complex Between Human Cytochrome P450 3A4 and Desthiazolylmethyloxycarbonyl Ritonavir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe508

b:32.5
occ:1.00
 FE A:HEM508 0.0 32.5 1.0
NC A:HEM508 1.9 33.5 1.0
NB A:HEM508 2.0 34.9 1.0
NA A:HEM508 2.1 29.3 1.0
N11 A:D0R600 2.1 40.1 1.0
ND A:HEM508 2.1 37.2 1.0
SG A:CYS442 2.3 31.9 1.0
C4B A:HEM508 3.0 34.7 1.0
C1C A:HEM508 3.0 36.4 1.0
C4C A:HEM508 3.0 37.6 1.0
C1A A:HEM508 3.1 33.5 1.0
C1B A:HEM508 3.1 31.8 1.0
C4A A:HEM508 3.1 28.4 1.0
C12 A:D0R600 3.1 53.4 1.0
C4D A:HEM508 3.1 35.4 1.0
C1D A:HEM508 3.1 36.0 1.0
CHC A:HEM508 3.3 35.9 1.0
CB A:CYS442 3.3 36.3 1.0
CHD A:HEM508 3.4 38.7 1.0
CHA A:HEM508 3.4 32.4 1.0
CHB A:HEM508 3.5 28.1 1.0
C13 A:D0R600 4.1 59.1 1.0
CA A:CYS442 4.1 37.4 1.0
O41 A:D0R600 4.2 65.9 1.0
C3B A:HEM508 4.2 34.3 1.0
C3C A:HEM508 4.2 37.7 1.0
C2C A:HEM508 4.2 36.6 1.0
C2B A:HEM508 4.3 30.9 1.0
C3A A:HEM508 4.3 27.4 1.0
C26 A:D0R600 4.3 53.2 1.0
C2A A:HEM508 4.3 32.2 1.0
C3D A:HEM508 4.4 36.6 1.0
C2D A:HEM508 4.4 37.6 1.0
C A:CYS442 4.7 39.1 1.0
N A:GLY444 4.8 38.8 1.0
N A:ILE443 4.9 39.2 1.0

Reference:

I.F.Sevrioukova, T.L.Poulos. Interaction of Human Cytochrome P4503A4 with Ritonavir Analogs. Arch.Biochem.Biophys. V. 520 108 2012.
ISSN: ISSN 0003-9861
PubMed: 22410611
DOI: 10.1016/J.ABB.2012.02.018
Page generated: Sun Dec 13 15:22:12 2020

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