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Iron in PDB 4enh: Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound

Enzymatic activity of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound

All present enzymatic activity of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound:
1.14.13.98;

Protein crystallography data

The structure of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound, PDB code: 4enh was solved by C.D.Stout, N.Mast, I.A.Pikuleva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.57 / 2.50
Space group I 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 121.130, 121.130, 141.900, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 27.2

Other elements in 4enh:

The structure of Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound (pdb code 4enh). 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 Cytochrome P450 CYP46A1 with Fluvoxamine Bound, PDB code: 4enh:

Iron binding site 1 out of 1 in 4enh

Go back to Iron Binding Sites List in 4enh
Iron binding site 1 out of 1 in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound


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 P450 CYP46A1 with Fluvoxamine Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:26.2
occ:1.00
 FE A:HEM601 0.0 26.2 1.0
NA A:HEM601 2.0 23.4 1.0
ND A:HEM601 2.0 27.5 1.0
NC A:HEM601 2.0 26.9 1.0
NB A:HEM601 2.1 16.5 1.0
N12 A:FVX602 2.3 70.2 1.0
SG A:CYS437 2.3 27.5 1.0
C4C A:HEM601 3.0 28.8 1.0
C4D A:HEM601 3.0 28.3 1.0
C1D A:HEM601 3.0 29.4 1.0
C1A A:HEM601 3.0 23.3 1.0
C11 A:FVX602 3.0 71.9 1.0
C4A A:HEM601 3.0 20.9 1.0
C1C A:HEM601 3.1 26.5 1.0
C4B A:HEM601 3.1 21.2 1.0
C1B A:HEM601 3.1 18.1 1.0
CHD A:HEM601 3.3 29.9 1.0
CHA A:HEM601 3.4 26.8 1.0
CHB A:HEM601 3.4 19.5 1.0
CHC A:HEM601 3.5 24.2 1.0
CB A:CYS437 3.6 27.3 1.0
C10 A:FVX602 3.7 73.0 1.0
C3C A:HEM601 4.1 29.5 1.0
C2C A:HEM601 4.2 28.4 1.0
C2B A:HEM601 4.3 18.9 1.0
C3D A:HEM601 4.3 30.6 1.0
C2D A:HEM601 4.3 30.1 1.0
CA A:CYS437 4.3 27.9 1.0
C3A A:HEM601 4.3 22.0 1.0
C2A A:HEM601 4.3 22.7 1.0
C3B A:HEM601 4.4 18.0 1.0
OG1 A:THR306 4.6 26.4 1.0
O A:ALA302 4.6 27.6 1.0
O9 A:FVX602 4.7 74.7 1.0
N A:GLY439 4.8 30.1 1.0

Reference:

N.Mast, M.Linger, M.Clark, J.Wiseman, C.D.Stout, I.A.Pikuleva. In Silico and Intuitive Predictions of CYP46A1 Inhibition By Marketed Drugs with Subsequent Enzyme Crystallization in Complex with Fluvoxamine. Mol.Pharmacol. V. 82 824 2012.
ISSN: ISSN 0026-895X
PubMed: 22859721
DOI: 10.1124/MOL.112.080424
Page generated: Mon Aug 5 01:42:49 2024

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