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Iron in PDB 4c28: Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Inhibitor (R)-N-(3-(1H-Indol-3-Yl)-1-Oxo-1-(Pyridin-4- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide.

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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide.

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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide.:
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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide., PDB code: 4c28 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) 72.24 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.951, 79.005, 176.839, 90.00, 90.00, 90.00
R / Rfree (%) 18.574 / 23.761

Other elements in 4c28:

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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide. also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Chlorine (Cl) 5 atoms

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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide. (pdb code 4c28). 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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide., PDB code: 4c28:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4c28

Go back to Iron Binding Sites List in 4c28
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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide.


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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1450

b:14.8
occ:1.00
 FE A:HEM1450 0.0 14.8 1.0
ND A:HEM1450 1.9 16.8 1.0
NA A:HEM1450 2.0 14.5 1.0
NB A:HEM1450 2.1 15.9 1.0
NC A:HEM1450 2.1 15.1 1.0
N2 A:TW51460 2.2 16.3 0.5
N2 A:TW51460 2.2 15.8 0.5
SG A:CYS422 2.3 16.3 1.0
C4D A:HEM1450 2.9 17.9 1.0
C1D A:HEM1450 2.9 16.8 1.0
C1A A:HEM1450 3.0 14.1 1.0
C5 A:TW51460 3.0 16.2 0.5
C4A A:HEM1450 3.0 14.8 1.0
C4B A:HEM1450 3.0 16.4 1.0
C5 A:TW51460 3.0 15.7 0.5
C1B A:HEM1450 3.1 15.8 1.0
C1C A:HEM1450 3.1 16.2 1.0
C4C A:HEM1450 3.1 15.6 1.0
C4 A:TW51460 3.2 16.0 0.5
C4 A:TW51460 3.2 16.5 0.5
CB A:CYS422 3.3 14.3 1.0
CHA A:HEM1450 3.4 15.2 1.0
CHD A:HEM1450 3.4 15.9 1.0
CHC A:HEM1450 3.4 14.7 1.0
CHB A:HEM1450 3.4 16.0 1.0
CA A:CYS422 4.1 15.1 1.0
C3D A:HEM1450 4.2 17.9 1.0
C2A A:HEM1450 4.2 14.4 1.0
C2D A:HEM1450 4.2 16.8 1.0
C3A A:HEM1450 4.2 14.7 1.0
C3C A:HEM1450 4.3 15.5 1.0
C2B A:HEM1450 4.3 14.9 1.0
C3B A:HEM1450 4.3 15.4 1.0
C2C A:HEM1450 4.3 16.0 1.0
C6 A:TW51460 4.3 15.9 0.5
C6 A:TW51460 4.4 15.3 0.5
C3 A:TW51460 4.5 16.2 0.5
C3 A:TW51460 4.5 16.9 0.5
C A:CYS422 4.9 14.6 1.0
N A:ILE423 4.9 14.7 1.0
N A:GLY424 4.9 16.6 1.0
C2 A:TW51460 5.0 16.9 0.5
C2 A:TW51460 5.0 16.1 0.5

Iron binding site 2 out of 2 in 4c28

Go back to Iron Binding Sites List in 4c28
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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide.


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- Ylamino)Propan-2-Yl)-4-(4-(4-Chlorophenyl)Piperazin-1-Yl)- 2-Fluorobenzamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1450

b:18.1
occ:1.00
 FE B:HEM1450 0.0 18.1 1.0
ND B:HEM1450 1.9 19.0 1.0
NA B:HEM1450 2.0 16.1 1.0
NC B:HEM1450 2.0 19.0 1.0
NB B:HEM1450 2.1 18.2 1.0
N2 B:TW51460 2.1 12.9 0.5
N2 B:TW51460 2.1 14.9 0.5
SG B:CYS422 2.2 17.8 1.0
C4 B:TW51460 2.9 15.6 0.5
C4D B:HEM1450 2.9 18.6 1.0
C4 B:TW51460 2.9 13.5 0.5
C1D B:HEM1450 2.9 19.7 1.0
C4C B:HEM1450 3.0 19.5 1.0
C1A B:HEM1450 3.0 16.2 1.0
C1C B:HEM1450 3.0 19.4 1.0
C4A B:HEM1450 3.1 16.7 1.0
C4B B:HEM1450 3.1 18.2 1.0
C1B B:HEM1450 3.1 18.4 1.0
C5 B:TW51460 3.1 13.7 0.5
C5 B:TW51460 3.2 15.9 0.5
CHA B:HEM1450 3.4 17.4 1.0
CHD B:HEM1450 3.4 19.2 1.0
CHC B:HEM1450 3.4 18.7 1.0
CB B:CYS422 3.5 17.1 1.0
CHB B:HEM1450 3.5 16.6 1.0
CA B:CYS422 4.1 18.5 1.0
C3D B:HEM1450 4.2 19.4 1.0
C3C B:HEM1450 4.2 21.0 1.0
C2D B:HEM1450 4.2 18.1 1.0
C2C B:HEM1450 4.2 19.8 1.0
C2A B:HEM1450 4.2 15.8 1.0
C3A B:HEM1450 4.2 15.8 1.0
C3 B:TW51460 4.3 15.8 0.5
C3B B:HEM1450 4.3 19.1 1.0
C3 B:TW51460 4.3 13.5 0.5
C2B B:HEM1450 4.3 18.1 1.0
C6 B:TW51460 4.4 13.2 0.5
C6 B:TW51460 4.5 15.3 0.5
N B:GLY424 4.9 16.4 1.0
N B:ILE423 4.9 16.9 1.0
C2 B:TW51460 4.9 13.8 0.5
C2 B:TW51460 4.9 16.4 0.5
C B:CYS422 4.9 16.8 1.0

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: Sun Dec 13 15:29:30 2020

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