Chlorine in PDB 3zg2: Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)
Enzymatic activity of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)
All present enzymatic activity of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo):
1.14.13.70;
1.14.13.70;
Protein crystallography data
The structure of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo), PDB code: 3zg2
was solved by
T.Y.Hargrove,
Z.Wawrzak,
M.Keenan,
E.Chatelain,
G.I.Lepesheva,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 27.66 / 2.80 |
| Space group | P 31 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 63.699, 63.699, 223.263, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 26.841 / 28.245 |
Other elements in 3zg2:
The structure of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo) also contains other interesting chemical elements:
| Fluorine | (F) | 3 atoms |
| 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 Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)
(pdb code 3zg2). 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 Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo), PDB code: 3zg2:
In total only one binding site of Chlorine was determined in the Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo), PDB code: 3zg2:
Chlorine binding site 1 out of 1 in 3zg2
Go back to
Chlorine Binding Sites List in 3zg2
Chlorine binding site 1 out
of 1 in the Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)
Mono view
Stereo pair view
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 Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo) within 5.0Å range:
|
Reference:
T.Y.Hargrove,
Z.Wawrzak,
P.W.Alexander,
J.H.Chaplin,
M.Keenan,
S.A.Charman,
C.J.Perez,
M.R.Waterman,
E.Chatelain,
G.I.Lepesheva.
Complexes of Trypanosoma Cruzi Sterol 14ALPHA-Demethylase (CYP51) with Two Pyridine-Based Drug Candidates For Chagas Disease: Structural Basis For Pathogen-Selectivity J.Biol.Chem. V. 288 31602 2013.
ISSN: ISSN 0021-9258
PubMed: 24047900
DOI: 10.1074/JBC.M113.497990
Page generated: Sat Dec 12 10:21:03 2020
ISSN: ISSN 0021-9258
PubMed: 24047900
DOI: 10.1074/JBC.M113.497990
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