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Chlorine 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:

Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine binding site 1 out of 1 in 4h6o

Go back to Chlorine Binding Sites List in 4h6o
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl502

b:51.1
occ:1.00
 CL1 A:NEE502 0.0 51.1 1.0
CAU A:NEE502 1.7 47.2 1.0
CAP A:NEE502 2.7 46.4 1.0
CAQ A:NEE502 2.7 46.5 1.0
CAA A:NEE502 2.9 47.6 1.0
CAB A:NEE502 3.0 47.7 1.0
CA A:ALA115 3.8 59.9 1.0
CD2 A:LEU127 3.8 42.0 1.0
CG A:LEU127 3.8 46.0 1.0
CAJ A:NEE502 4.0 44.9 1.0
CAK A:NEE502 4.0 45.0 1.0
CB A:GLN126 4.1 58.2 1.0
N A:LEU127 4.1 50.5 1.0
O A:MET123 4.1 56.3 1.0
OE1 A:GLN126 4.1 63.2 1.0
CB A:ALA115 4.2 58.3 1.0
N A:ALA115 4.4 63.7 1.0
CA A:LEU127 4.4 46.9 1.0
CAT A:NEE502 4.5 44.5 1.0
C A:GLN126 4.5 52.2 1.0
CB A:LEU127 4.7 45.7 1.0
C A:ALA115 4.7 62.1 1.0
CG A:MET123 4.8 58.6 1.0
CD1 A:LEU127 4.9 47.7 1.0
SD A:MET284 4.9 59.2 1.0
CD A:GLN126 4.9 64.8 1.0
CA A:GLN126 5.0 56.6 1.0
C A:MET123 5.0 59.4 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: Fri Jul 11 16:09:59 2025

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