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Iron 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;

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
Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where 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:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4c27

Go back to Iron Binding Sites List in 4c27
Iron binding site 1 out of 2 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

A full contact list of Iron with other atoms in the Fe 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:
probe atom residue distance (Å) B Occ
A:Fe1450

b:17.7
occ:1.00
 FE A:HEM1450 0.0 17.7 1.0
ND A:HEM1450 1.9 19.2 1.0
NA A:HEM1450 2.0 18.6 1.0
N A:26N1460 2.0 20.2 1.0
NB A:HEM1450 2.1 18.1 1.0
NC A:HEM1450 2.1 20.0 1.0
SG A:CYS422 2.3 18.2 1.0
C2 A:26N1460 2.9 20.9 1.0
C1D A:HEM1450 2.9 18.5 1.0
C4D A:HEM1450 3.0 18.9 1.0
C4B A:HEM1450 3.0 17.3 1.0
C1A A:HEM1450 3.0 17.2 1.0
C1B A:HEM1450 3.0 19.0 1.0
C4C A:HEM1450 3.1 20.1 1.0
C4A A:HEM1450 3.1 20.1 1.0
C1 A:26N1460 3.1 19.3 1.0
C1C A:HEM1450 3.1 19.2 1.0
CHD A:HEM1450 3.4 17.7 1.0
CB A:CYS422 3.4 15.9 1.0
CHB A:HEM1450 3.4 19.2 1.0
CHC A:HEM1450 3.4 17.9 1.0
CHA A:HEM1450 3.4 17.0 1.0
CA A:CYS422 4.1 17.4 1.0
C2D A:HEM1450 4.2 18.9 1.0
C3D A:HEM1450 4.2 20.9 1.0
C2A A:HEM1450 4.2 18.0 1.0
C3 A:26N1460 4.2 18.3 1.0
C3A A:HEM1450 4.3 18.8 1.0
C3C A:HEM1450 4.3 21.6 1.0
C3B A:HEM1450 4.3 17.6 1.0
C2B A:HEM1450 4.3 16.3 1.0
C2C A:HEM1450 4.3 18.0 1.0
C A:26N1460 4.4 19.1 1.0
N A:GLY424 4.9 18.5 1.0
C4 A:26N1460 4.9 21.6 1.0
N A:ILE423 4.9 17.6 1.0
C A:CYS422 4.9 16.8 1.0

Iron binding site 2 out of 2 in 4c27

Go back to Iron Binding Sites List in 4c27
Iron binding site 2 out of 2 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

A full contact list of Iron with other atoms in the Fe binding site number 2 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:
probe atom residue distance (Å) B Occ
B:Fe1450

b:18.6
occ:1.00
 FE B:HEM1450 0.0 18.6 1.0
ND B:HEM1450 1.9 19.7 1.0
NA B:HEM1450 2.0 19.0 1.0
N B:26N1460 2.0 17.9 0.5
NC B:HEM1450 2.1 20.0 1.0
NB B:HEM1450 2.1 18.9 1.0
N B:26N1460 2.1 15.8 0.5
SG B:CYS422 2.2 20.0 1.0
C2 B:26N1460 2.9 19.9 0.5
C2 B:26N1460 3.0 17.6 0.5
C4D B:HEM1450 3.0 20.3 1.0
C1D B:HEM1450 3.0 21.5 1.0
C4A B:HEM1450 3.0 19.2 1.0
C1B B:HEM1450 3.0 18.6 1.0
C4B B:HEM1450 3.0 20.1 1.0
C1A B:HEM1450 3.0 20.1 1.0
C1 B:26N1460 3.0 19.1 0.5
C4C B:HEM1450 3.0 23.0 1.0
C1C B:HEM1450 3.1 21.2 1.0
C1 B:26N1460 3.1 16.4 0.5
CB B:CYS422 3.3 18.3 1.0
CHB B:HEM1450 3.4 17.0 1.0
CHD B:HEM1450 3.4 21.4 1.0
CHA B:HEM1450 3.4 19.6 1.0
CHC B:HEM1450 3.5 19.5 1.0
CA B:CYS422 4.0 18.7 1.0
C3D B:HEM1450 4.2 22.8 1.0
C3A B:HEM1450 4.2 18.8 1.0
C2A B:HEM1450 4.2 19.0 1.0
C2D B:HEM1450 4.2 22.3 1.0
C3 B:26N1460 4.2 18.8 0.5
C3C B:HEM1450 4.2 23.4 1.0
C3B B:HEM1450 4.2 20.6 1.0
C2C B:HEM1450 4.3 22.9 1.0
C2B B:HEM1450 4.3 17.4 1.0
C3 B:26N1460 4.3 16.3 0.5
C B:26N1460 4.4 19.7 0.5
C B:26N1460 4.4 16.5 0.5
C4 B:26N1460 4.9 21.0 0.5
N B:GLY424 4.9 19.2 1.0
C B:CYS422 4.9 19.3 1.0
N B:ILE423 4.9 22.0 1.0
C4 B:26N1460 4.9 17.2 0.5

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: Mon Aug 5 00:14:26 2024

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