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Iron in PDB 3khm: Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole

Enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole

All present enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole, PDB code: 3khm was solved by G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Z.Wawrzak, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.83 / 2.85
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 62.591, 62.591, 222.248, 90.00, 90.00, 120.00
R / Rfree (%) 22.7 / 28

Other elements in 3khm:

The structure of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole (pdb code 3khm). 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 Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole, PDB code: 3khm:

Iron binding site 1 out of 1 in 3khm

Go back to Iron Binding Sites List in 3khm
Iron binding site 1 out of 1 in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole


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 Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:34.9
occ:1.00
 FE A:HEM500 0.0 34.9 1.0
NC A:HEM500 2.0 33.3 1.0
NA A:HEM500 2.0 32.1 1.0
NB A:HEM500 2.1 34.0 1.0
ND A:HEM500 2.1 33.8 1.0
N5 A:TPF501 2.2 46.4 1.0
SG A:CYS422 2.2 34.1 1.0
C6 A:TPF501 2.8 47.8 1.0
C1A A:HEM500 3.1 34.3 1.0
C1C A:HEM500 3.1 36.9 1.0
C4C A:HEM500 3.1 34.3 1.0
C4B A:HEM500 3.1 35.1 1.0
C4A A:HEM500 3.1 31.4 1.0
C1B A:HEM500 3.1 33.9 1.0
C4D A:HEM500 3.1 35.2 1.0
C1D A:HEM500 3.1 34.9 1.0
CB A:CYS422 3.3 30.4 1.0
C7 A:TPF501 3.3 48.7 1.0
CHA A:HEM500 3.4 37.2 1.0
CHC A:HEM500 3.4 35.8 1.0
CHD A:HEM500 3.4 35.2 1.0
CHB A:HEM500 3.5 30.4 1.0
CA A:CYS422 3.9 31.2 1.0
N4 A:TPF501 4.1 49.1 1.0
C2A A:HEM500 4.3 34.7 1.0
C3A A:HEM500 4.3 34.5 1.0
C2C A:HEM500 4.3 36.2 1.0
C3C A:HEM500 4.3 35.6 1.0
C3B A:HEM500 4.3 35.2 1.0
C2B A:HEM500 4.3 34.4 1.0
C3D A:HEM500 4.3 35.0 1.0
C2D A:HEM500 4.3 32.7 1.0
N6 A:TPF501 4.4 48.6 1.0
N A:ILE423 4.5 32.6 1.0
C A:CYS422 4.7 31.6 1.0
N A:GLY424 4.8 33.9 1.0
C5 A:TPF501 4.9 49.5 1.0

Reference:

G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Y.Kleshchenko, V.Furtak, Z.Wawrzak, F.Villalta, M.R.Waterman. Structural Insights Into Inhibition of Sterol 14{Alpha}-Demethylase in the Human Pathogen Trypanosoma Cruzi. J.Biol.Chem. V. 285 25582 2010.
ISSN: ISSN 0021-9258
PubMed: 20530488
DOI: 10.1074/JBC.M110.133215
Page generated: Tue Aug 5 03:15:49 2025

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