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Chlorine 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
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- 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 Chlorine atom.
In total 5 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4c28

Go back to Chlorine Binding Sites List in 4c28
Chlorine binding site 1 out of 5 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 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- 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:Cl1460

b:19.1
occ:0.50
 CL1 A:TW51460 0.0 19.1 0.5
CL1 A:TW51460 0.0 19.0 0.5
C31 A:TW51460 1.8 18.6 0.5
C31 A:TW51460 1.8 18.4 0.5
C30 A:TW51460 2.7 18.1 0.5
C30 A:TW51460 2.8 17.9 0.5
C32 A:TW51460 2.8 18.2 0.5
C32 A:TW51460 2.8 18.0 0.5
O A:ILE45 3.5 17.4 1.0
N A:GLY49 3.7 18.1 1.0
CG2 A:ILE45 3.7 18.1 1.0
CA A:GLY49 3.7 17.1 1.0
CA A:ILE45 3.9 15.9 1.0
C29 A:TW51460 4.0 19.1 0.5
C29 A:TW51460 4.1 18.9 0.5
CG1 A:ILE45 4.1 17.8 1.0
C33 A:TW51460 4.1 19.7 0.5
C33 A:TW51460 4.1 19.4 0.5
CB A:ILE45 4.1 18.0 1.0
C A:ILE45 4.1 17.0 1.0
CD2 A:PHE48 4.3 15.0 1.0
C A:PHE48 4.5 18.3 1.0
C28 A:TW51460 4.6 19.9 0.5
C28 A:TW51460 4.6 19.6 0.5
CG2 A:ILE72 4.7 19.4 1.0
CB A:PHE48 4.8 17.2 1.0

Chlorine binding site 2 out of 5 in 4c28

Go back to Chlorine Binding Sites List in 4c28
Chlorine binding site 2 out of 5 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 Chlorine with other atoms in the Cl 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
A:Cl1460

b:19.0
occ:0.50
 CL1 A:TW51460 0.0 19.0 0.5
CL1 A:TW51460 0.0 19.1 0.5
C31 A:TW51460 1.8 18.6 0.5
C31 A:TW51460 1.8 18.4 0.5
C30 A:TW51460 2.7 18.1 0.5
C30 A:TW51460 2.7 17.9 0.5
C32 A:TW51460 2.8 18.2 0.5
C32 A:TW51460 2.8 18.0 0.5
O A:ILE45 3.5 17.4 1.0
N A:GLY49 3.7 18.1 1.0
CG2 A:ILE45 3.7 18.1 1.0
CA A:GLY49 3.7 17.1 1.0
CA A:ILE45 3.9 15.9 1.0
C29 A:TW51460 4.0 19.1 0.5
C29 A:TW51460 4.1 18.9 0.5
CG1 A:ILE45 4.1 17.8 1.0
C33 A:TW51460 4.1 19.7 0.5
C33 A:TW51460 4.1 19.4 0.5
CB A:ILE45 4.1 18.0 1.0
C A:ILE45 4.1 17.0 1.0
CD2 A:PHE48 4.3 15.0 1.0
C A:PHE48 4.5 18.3 1.0
C28 A:TW51460 4.6 19.9 0.5
C28 A:TW51460 4.6 19.6 0.5
CG2 A:ILE72 4.7 19.4 1.0
CB A:PHE48 4.8 17.2 1.0

Chlorine binding site 3 out of 5 in 4c28

Go back to Chlorine Binding Sites List in 4c28
Chlorine binding site 3 out of 5 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl1479

b:53.8
occ:1.00
 N A:GLU112 3.4 23.4 1.0
CA A:GLY111 3.6 18.2 1.0
CG A:GLU112 3.7 34.3 1.0
NE2 A:HIS279 3.8 19.9 1.0
C A:GLY111 4.0 20.3 1.0
O A:THR107 4.4 17.1 1.0
OE2 A:GLU112 4.5 39.9 1.0
CE1 A:HIS279 4.5 21.3 1.0
CB A:GLU112 4.5 29.8 1.0
CA A:GLU112 4.5 24.5 1.0
CD A:GLU112 4.6 36.2 1.0
N A:GLY111 4.7 18.1 1.0
CD A:ARG233 4.7 18.4 1.0
NE A:ARG233 4.8 19.6 1.0
CD2 A:HIS279 4.9 20.3 1.0
O A:PRO108 5.0 19.9 1.0

Chlorine binding site 4 out of 5 in 4c28

Go back to Chlorine Binding Sites List in 4c28
Chlorine binding site 4 out of 5 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl1460

b:17.2
occ:0.50
 CL1 B:TW51460 0.0 17.2 0.5
CL1 B:TW51460 0.3 18.7 0.5
C31 B:TW51460 1.8 16.8 0.5
C31 B:TW51460 1.8 18.2 0.5
C32 B:TW51460 2.7 17.2 0.5
C32 B:TW51460 2.7 16.1 0.5
C30 B:TW51460 2.7 16.8 0.5
C30 B:TW51460 2.9 18.2 0.5
O B:ILE45 3.6 18.8 1.0
CA B:ILE45 3.8 17.4 1.0
CG2 B:ILE45 3.8 21.1 1.0
CA B:GLY49 4.0 25.2 1.0
C33 B:TW51460 4.0 16.9 0.5
C33 B:TW51460 4.0 17.9 0.5
CG1 B:ILE45 4.0 19.9 1.0
N B:GLY49 4.0 21.5 1.0
C29 B:TW51460 4.0 16.4 0.5
CB B:ILE45 4.1 19.1 1.0
C29 B:TW51460 4.1 17.8 0.5
C B:ILE45 4.2 18.6 1.0
CD2 B:PHE48 4.3 21.1 1.0
CD1 B:ILE72 4.4 23.3 1.0
CG2 B:ILE72 4.5 20.4 1.0
C28 B:TW51460 4.5 16.4 0.5
C28 B:TW51460 4.6 17.7 0.5
C B:PHE48 4.7 22.0 1.0
CB B:PHE48 4.9 19.4 1.0
N B:ILE45 5.0 15.6 1.0

Chlorine binding site 5 out of 5 in 4c28

Go back to Chlorine Binding Sites List in 4c28
Chlorine binding site 5 out of 5 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl1460

b:18.7
occ:0.50
 CL1 B:TW51460 0.0 18.7 0.5
CL1 B:TW51460 0.3 17.2 0.5
C31 B:TW51460 1.8 16.8 0.5
C31 B:TW51460 1.8 18.2 0.5
C30 B:TW51460 2.6 16.8 0.5
C30 B:TW51460 2.7 18.2 0.5
C32 B:TW51460 2.8 17.2 0.5
C32 B:TW51460 2.8 16.1 0.5
O B:ILE45 3.5 18.8 1.0
CA B:GLY49 3.7 25.2 1.0
N B:GLY49 3.8 21.5 1.0
CA B:ILE45 3.8 17.4 1.0
C29 B:TW51460 3.9 16.4 0.5
CG2 B:ILE45 4.0 21.1 1.0
C33 B:TW51460 4.0 16.9 0.5
C29 B:TW51460 4.0 17.8 0.5
C33 B:TW51460 4.1 17.9 0.5
CD2 B:PHE48 4.1 21.1 1.0
C B:ILE45 4.1 18.6 1.0
CB B:ILE45 4.2 19.1 1.0
CG1 B:ILE45 4.2 19.9 1.0
CD1 B:ILE72 4.4 23.3 1.0
C28 B:TW51460 4.5 16.4 0.5
C B:PHE48 4.5 22.0 1.0
C28 B:TW51460 4.6 17.7 0.5
CB B:PHE48 4.7 19.4 1.0
CG2 B:ILE72 4.7 20.4 1.0
CG B:PHE48 4.9 19.7 1.0
CE2 B:PHE48 5.0 19.6 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 Jul 21 10:44:54 2024

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