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Iron in PDB 4h6o: Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole:
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole, PDB code: 4h6o was solved by Z.Wawrzak, T.Y.Hargrove, M.P.Pollastri, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.20 / 2.80
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 63.290, 63.290, 223.995, 90.00, 90.00, 120.00
R / Rfree (%) 26.3 / 27.5

Other elements in 4h6o:

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole (pdb code 4h6o). 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 Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole, PDB code: 4h6o:

Iron binding site 1 out of 1 in 4h6o

Go back to Iron Binding Sites List in 4h6o
Iron binding site 1 out of 1 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with the Inhibitor NEU321 (1-(3-(4-Chloro-3,5-Dimethylphenoxy) Benzyl)-1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:32.9
occ:1.00
 FE A:HEM501 0.0 32.9 1.0
NA A:HEM501 2.0 31.4 1.0
ND A:HEM501 2.0 33.9 1.0
NAN A:NEE502 2.0 41.1 1.0
NC A:HEM501 2.1 33.6 1.0
NB A:HEM501 2.2 32.1 1.0
SG A:CYS422 2.2 29.2 1.0
CAI A:NEE502 2.8 40.8 1.0
C4D A:HEM501 3.0 33.8 1.0
C1A A:HEM501 3.0 31.6 1.0
C1D A:HEM501 3.0 36.0 1.0
C4C A:HEM501 3.1 35.2 1.0
C4A A:HEM501 3.1 30.9 1.0
CAE A:NEE502 3.2 43.0 1.0
C4B A:HEM501 3.2 32.2 1.0
C1B A:HEM501 3.2 30.9 1.0
C1C A:HEM501 3.3 33.0 1.0
CHA A:HEM501 3.3 32.4 1.0
CHD A:HEM501 3.4 36.4 1.0
CB A:CYS422 3.6 27.9 1.0
CHB A:HEM501 3.6 31.6 1.0
CHC A:HEM501 3.6 31.9 1.0
NAV A:NEE502 4.0 42.9 1.0
CAH A:NEE502 4.2 44.0 1.0
CA A:CYS422 4.3 28.9 1.0
C3D A:HEM501 4.3 36.5 1.0
C2A A:HEM501 4.3 31.8 1.0
C2D A:HEM501 4.3 37.0 1.0
C3A A:HEM501 4.4 31.3 1.0
C3C A:HEM501 4.4 36.0 1.0
C3B A:HEM501 4.5 31.7 1.0
C2C A:HEM501 4.5 35.5 1.0
C2B A:HEM501 4.6 31.1 1.0
N A:GLY424 4.8 30.6 1.0

Reference:

G.Andriani, E.Amata, J.Beatty, Z.Clements, B.J.Coffey, G.Courtemanche, W.Devine, J.Erath, C.E.Juda, Z.Wawrzak, J.T.Wood, G.I.Lepesheva, A.Rodriguez, M.P.Pollastri. Antitrypanosomal Lead Discovery: Identification of A Ligand-Efficient Inhibitor of Trypanosoma Cruzi CYP51 and Parasite Growth. J.Med.Chem. V. 56 2556 2013.
ISSN: ISSN 0022-2623
PubMed: 23448316
DOI: 10.1021/JM400012E
Page generated: Mon Aug 5 03:11:03 2024

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