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Chlorine in PDB 4c27: Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide
Enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide
All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide:
1.14.13.70;
1.14.13.70;
Protein crystallography data
The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide, PDB code: 4c27
was solved by
D.F.Vieira,
C.M.Calvet,
J.Y.Choi,
M.D.Cameron,
J.Gut,
D.Kellar,
J.L.Siqueira-Neto,
J.H.Mckerrow,
W.R.Roush,
L.M.Podust,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 72.36 / 1.95 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 73.104, 79.158, 176.945, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 18.331 / 23.324 |
Other elements in 4c27:
The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide also contains other interesting chemical elements:
| Fluorine | (F) | 12 atoms |
| Iron | (Fe) | 2 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide
(pdb code 4c27). 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 Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide, PDB code: 4c27:
In total only one binding site of Chlorine was determined in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide, PDB code: 4c27:
Chlorine binding site 1 out of 1 in 4c27
Go back to
Chlorine Binding Sites List in 4c27
Chlorine binding site 1 out
of 1 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide
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 Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- 4-Ylamino)Propan-2-Yl)-2-Fluoro-4-(4-(4-(Trifluoromethyl) Phenyl)Piperazin-1-Yl)Benzamide within 5.0Å range:
|
Reference:
D.F.Vieira,
C.M.Calvet,
J.Y.Choi,
M.D.Cameron,
J.Gut,
D.Kellar,
J.L.Siqueira-Neto,
J.H.Mckerrow,
W.R.Roush,
L.M.Podust.
Orally Bioavailable N-Indolyl-Oxopyridinyl- 4AMINOPROPANYL CYP51 Inhibitors Are Highly Potent in the 4-Day Mouse Model of Trypanosoma Cruzi Infection To Be Published.
Page generated: Sat Dec 12 10:28:10 2020
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