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Iron in PDB 4j14: Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound

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

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

Protein crystallography data

The structure of Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound, PDB code: 4j14 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) 92.78 / 2.50
Space group I 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 121.640, 121.640, 143.390, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 26.3

Other elements in 4j14:

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

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound (pdb code 4j14). 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 Posaconazole Bound, PDB code: 4j14:

Iron binding site 1 out of 1 in 4j14

Go back to Iron Binding Sites List in 4j14
Iron binding site 1 out of 1 in the Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole 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 Posaconazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:16.8
occ:1.00
 FE A:HEM601 0.0 16.8 1.0
NBD A:X2N602 2.0 28.3 1.0
NA A:HEM601 2.0 14.7 1.0
ND A:HEM601 2.0 18.4 1.0
NC A:HEM601 2.0 15.1 1.0
NB A:HEM601 2.2 12.2 1.0
SG A:CYS437 2.3 22.2 1.0
CAS A:X2N602 2.9 32.3 1.0
CAQ A:X2N602 3.0 29.2 1.0
C4C A:HEM601 3.0 17.3 1.0
C4D A:HEM601 3.0 20.1 1.0
C1A A:HEM601 3.0 15.8 1.0
C1D A:HEM601 3.0 18.7 1.0
C1C A:HEM601 3.1 15.2 1.0
C4A A:HEM601 3.1 17.3 1.0
C4B A:HEM601 3.1 12.1 1.0
C1B A:HEM601 3.2 12.0 1.0
CB A:CYS437 3.3 22.5 1.0
CHA A:HEM601 3.4 20.1 1.0
CHD A:HEM601 3.4 18.7 1.0
CHC A:HEM601 3.5 14.1 1.0
CHB A:HEM601 3.5 12.6 1.0
NBV A:X2N602 4.0 30.9 1.0
NBE A:X2N602 4.1 31.5 1.0
CA A:CYS437 4.1 22.9 1.0
C3C A:HEM601 4.1 20.0 1.0
C2C A:HEM601 4.2 18.7 1.0
C3D A:HEM601 4.3 20.9 1.0
C2D A:HEM601 4.3 20.4 1.0
C3A A:HEM601 4.3 16.0 1.0
C2A A:HEM601 4.3 17.3 1.0
C2B A:HEM601 4.3 12.2 1.0
C3B A:HEM601 4.4 11.9 1.0
N A:GLY439 4.7 24.2 1.0
C A:CYS437 4.8 24.1 1.0
N A:ILE438 5.0 25.2 1.0

Reference:

N.Mast, W.Zheng, C.D.Stout, I.A.Pikuleva. Antifungal Azoles: Structural Insights Into Undesired Tight Binding to Cholesterol-Metabolizing CYP46A1. Mol.Pharmacol. V. 84 86 2013.
ISSN: ISSN 0026-895X
PubMed: 23604141
DOI: 10.1124/MOL.113.085902
Page generated: Mon Aug 5 04:34:36 2024

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