Atomistry » Chlorine » PDB 4c00-4c81 » 4c28
Atomistry »
  Chlorine »
    PDB 4c00-4c81 »
      4c28 »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy