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Fluorine 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:

Iron (Fe) 2 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 12 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 4c27

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Fluorine binding site 1 out of 12 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 Fluorine with other atoms in the F 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:F1460

b:29.7
occ:1.00
 F A:26N1460 0.0 29.7 1.0
C18 A:26N1460 1.3 26.2 1.0
F2 A:26N1460 2.1 27.3 1.0
F1 A:26N1460 2.1 28.5 1.0
C17 A:26N1460 2.3 22.5 1.0
C19 A:26N1460 2.9 21.4 1.0
C16 A:26N1460 3.4 20.1 1.0
CD2 A:PHE48 3.4 20.2 1.0
N A:GLY49 3.6 18.6 1.0
O A:ILE45 3.7 19.6 1.0
CA A:ILE45 3.7 18.0 1.0
CB A:PHE48 3.7 20.1 1.0
CG A:PHE48 4.0 21.1 1.0
CA A:GLY49 4.0 20.8 1.0
C A:PHE48 4.1 19.8 1.0
C A:ILE45 4.2 20.6 1.0
C20 A:26N1460 4.2 22.8 1.0
CG1 A:ILE45 4.3 18.5 1.0
CB A:ILE45 4.3 19.5 1.0
CG2 A:ILE72 4.4 20.4 1.0
CD1 A:ILE72 4.4 25.9 1.0
CE2 A:PHE48 4.4 25.4 1.0
CG2 A:ILE45 4.5 18.2 1.0
CA A:PHE48 4.5 19.7 1.0
C15 A:26N1460 4.6 20.7 1.0
CG1 A:ILE72 4.6 21.1 1.0
N A:ILE45 4.6 17.2 1.0
O A:HIS44 4.6 20.1 1.0
O A:PHE48 4.7 19.1 1.0
O A:HOH2010 4.9 25.1 1.0
C14 A:26N1460 4.9 21.0 1.0
C A:HIS44 5.0 17.4 1.0

Fluorine binding site 2 out of 12 in 4c27

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Fluorine binding site 2 out of 12 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 Fluorine with other atoms in the F 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
A:F1460

b:28.5
occ:1.00
 F1 A:26N1460 0.0 28.5 1.0
C18 A:26N1460 1.3 26.2 1.0
F2 A:26N1460 2.1 27.3 1.0
F A:26N1460 2.1 29.7 1.0
C17 A:26N1460 2.4 22.5 1.0
C19 A:26N1460 3.0 21.4 1.0
CA A:GLY49 3.2 20.8 1.0
C16 A:26N1460 3.4 20.1 1.0
N A:GLY49 3.6 18.6 1.0
O A:ILE45 3.8 19.6 1.0
CG2 A:ILE45 4.3 18.2 1.0
C20 A:26N1460 4.3 22.8 1.0
C A:PHE48 4.5 19.8 1.0
C15 A:26N1460 4.6 20.7 1.0
C A:ILE45 4.6 20.6 1.0
C A:GLY49 4.6 23.4 1.0
CA A:ILE45 4.6 18.0 1.0
O A:HOH2010 4.7 25.1 1.0
O A:HOH2013 4.7 28.9 1.0
CB A:ILE45 4.9 19.5 1.0
O A:PHE48 4.9 19.1 1.0
CD2 A:PHE48 5.0 20.2 1.0
C14 A:26N1460 5.0 21.0 1.0

Fluorine binding site 3 out of 12 in 4c27

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Fluorine binding site 3 out of 12 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 Fluorine with other atoms in the F 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- 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:F1460

b:27.3
occ:1.00
 F2 A:26N1460 0.0 27.3 1.0
C18 A:26N1460 1.3 26.2 1.0
F A:26N1460 2.1 29.7 1.0
F1 A:26N1460 2.1 28.5 1.0
C17 A:26N1460 2.3 22.5 1.0
C16 A:26N1460 2.6 20.1 1.0
CG1 A:ILE45 3.5 18.5 1.0
C19 A:26N1460 3.5 21.4 1.0
CG2 A:ILE45 3.7 18.2 1.0
CG2 A:ILE72 3.8 20.4 1.0
CB A:ILE45 3.9 19.5 1.0
C15 A:26N1460 4.0 20.7 1.0
CA A:ILE45 4.1 18.0 1.0
CD1 A:ILE45 4.4 19.9 1.0
O A:ILE45 4.5 19.6 1.0
CE A:MET215 4.7 28.4 1.0
C20 A:26N1460 4.7 22.8 1.0
C A:ILE45 4.8 20.6 1.0
C14 A:26N1460 4.9 21.0 1.0

Fluorine binding site 4 out of 12 in 4c27

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Fluorine binding site 4 out of 12 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 Fluorine with other atoms in the F 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- 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:F1460

b:27.7
occ:1.00
 F3 A:26N1460 0.0 27.7 1.0
C24 A:26N1460 1.3 22.9 1.0
C23 A:26N1460 2.3 25.7 1.0
C8 A:26N1460 2.4 21.2 1.0
N2 A:26N1460 2.7 21.9 1.0
C7 A:26N1460 2.9 20.8 1.0
C11 A:26N1460 3.6 26.9 1.0
C9 A:26N1460 3.6 23.5 1.0
CE1 A:TYR103 4.0 44.5 1.0
C6 A:26N1460 4.0 22.1 1.0
C10 A:26N1460 4.1 23.9 1.0
CD1 A:TYR103 4.1 40.5 1.0
C27 A:26N1460 4.1 25.8 1.0
O A:26N1460 4.2 21.7 1.0
C25 A:26N1460 4.4 24.1 1.0
O A:HOH2246 4.4 31.1 1.0
CD1 A:ILE105 4.4 24.1 1.0
SD A:MET460 4.5 25.1 1.0
C26 A:26N1460 4.7 24.8 1.0
N3 A:26N1460 4.7 25.1 1.0
SD A:MET106 4.7 25.1 1.0
O A:HOH2054 4.8 29.7 1.0
C12 A:26N1460 5.0 24.0 1.0

Fluorine binding site 5 out of 12 in 4c27

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Fluorine binding site 5 out of 12 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 Fluorine with other atoms in the F 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- 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:F1460

b:18.5
occ:0.50
 F B:26N1460 0.0 18.5 0.5
F B:26N1460 1.2 23.7 0.5
C18 B:26N1460 1.3 20.4 0.5
F1 B:26N1460 1.6 23.3 0.5
C18 B:26N1460 1.7 21.4 0.5
F2 B:26N1460 2.1 20.1 0.5
F1 B:26N1460 2.2 22.3 0.5
C17 B:26N1460 2.4 20.6 0.5
F2 B:26N1460 2.7 20.4 0.5
C17 B:26N1460 2.8 20.3 0.5
C16 B:26N1460 3.2 21.9 0.5
C19 B:26N1460 3.3 19.9 0.5
C16 B:26N1460 3.6 20.7 0.5
C19 B:26N1460 3.6 19.7 0.5
CA B:GLY49 3.7 24.9 1.0
O B:ILE45 3.8 19.2 1.0
CG2 B:ILE45 3.8 23.6 1.0
N B:GLY49 4.0 21.5 1.0
C15 B:26N1460 4.4 21.1 0.5
CA B:ILE45 4.4 19.4 1.0
C B:ILE45 4.5 20.2 1.0
CB B:ILE45 4.5 19.9 1.0
C20 B:26N1460 4.5 21.3 0.5
O B:HOH2173 4.6 22.3 1.0
CG1 B:ILE45 4.7 18.8 1.0
C15 B:26N1460 4.8 21.3 0.5
C20 B:26N1460 4.8 20.6 0.5

Fluorine binding site 6 out of 12 in 4c27

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Fluorine binding site 6 out of 12 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 Fluorine with other atoms in the F binding site number 6 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:F1460

b:22.3
occ:0.50
 F1 B:26N1460 0.0 22.3 0.5
F1 B:26N1460 0.8 23.3 0.5
C18 B:26N1460 1.3 20.4 0.5
C18 B:26N1460 1.4 21.4 0.5
F2 B:26N1460 1.7 20.4 0.5
F B:26N1460 2.2 18.5 0.5
F2 B:26N1460 2.2 20.1 0.5
C17 B:26N1460 2.4 20.6 0.5
F B:26N1460 2.5 23.7 0.5
C17 B:26N1460 2.6 20.3 0.5
C19 B:26N1460 2.8 19.9 0.5
C19 B:26N1460 3.0 19.7 0.5
CG1 B:ILE45 3.2 18.8 1.0
CG2 B:ILE45 3.6 23.6 1.0
CG2 B:ILE72 3.6 19.0 1.0
C16 B:26N1460 3.6 21.9 0.5
CB B:ILE45 3.7 19.9 1.0
C16 B:26N1460 3.8 20.7 0.5
CA B:ILE45 3.8 19.4 1.0
CD1 B:ILE45 4.1 19.4 1.0
C20 B:26N1460 4.1 21.3 0.5
C20 B:26N1460 4.3 20.6 0.5
O B:ILE45 4.5 19.2 1.0
C B:ILE45 4.6 20.2 1.0
CD1 B:ILE72 4.8 27.4 1.0
C15 B:26N1460 4.8 21.1 0.5
CB B:ILE72 4.8 19.7 1.0
N B:ILE45 4.9 17.7 1.0
CG1 B:ILE72 4.9 21.7 1.0
C15 B:26N1460 5.0 21.3 0.5
C14 B:26N1460 5.0 22.9 0.5

Fluorine binding site 7 out of 12 in 4c27

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Fluorine binding site 7 out of 12 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 Fluorine with other atoms in the F binding site number 7 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:F1460

b:20.1
occ:0.50
 F2 B:26N1460 0.0 20.1 0.5
F2 B:26N1460 1.1 20.4 0.5
F B:26N1460 1.3 23.7 0.5
C18 B:26N1460 1.3 21.4 0.5
C18 B:26N1460 1.3 20.4 0.5
F B:26N1460 2.1 18.5 0.5
F1 B:26N1460 2.2 22.3 0.5
C17 B:26N1460 2.3 20.6 0.5
F1 B:26N1460 2.3 23.3 0.5
C17 B:26N1460 2.4 20.3 0.5
C16 B:26N1460 2.7 21.9 0.5
C16 B:26N1460 2.9 20.7 0.5
N B:GLY49 3.3 21.5 1.0
CD2 B:PHE48 3.3 26.7 1.0
C19 B:26N1460 3.5 19.9 0.5
O B:ILE45 3.5 19.2 1.0
C19 B:26N1460 3.6 19.7 0.5
CA B:GLY49 3.7 24.9 1.0
CA B:ILE45 3.7 19.4 1.0
C B:PHE48 3.8 22.5 1.0
CB B:PHE48 3.9 21.2 1.0
CG B:PHE48 4.1 23.3 1.0
C B:ILE45 4.1 20.2 1.0
C15 B:26N1460 4.1 21.1 0.5
C15 B:26N1460 4.3 21.3 0.5
CE2 B:PHE48 4.3 27.7 1.0
CB B:ILE45 4.4 19.9 1.0
CA B:PHE48 4.4 21.6 1.0
CG1 B:ILE45 4.4 18.8 1.0
O B:PHE48 4.4 23.9 1.0
CG2 B:ILE45 4.4 23.6 1.0
O B:HOH2014 4.5 24.5 1.0
C20 B:26N1460 4.6 21.3 0.5
O B:HIS44 4.6 17.5 1.0
CD1 B:ILE72 4.7 27.4 1.0
N B:ILE45 4.8 17.7 1.0
C20 B:26N1460 4.8 20.6 0.5
C14 B:26N1460 4.9 22.9 0.5
CG2 B:ILE72 4.9 19.0 1.0
N B:PHE48 4.9 21.7 1.0

Fluorine binding site 8 out of 12 in 4c27

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Fluorine binding site 8 out of 12 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 Fluorine with other atoms in the F binding site number 8 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:F1460

b:26.0
occ:0.50
 F3 B:26N1460 0.0 26.0 0.5
F3 B:26N1460 1.2 15.4 0.5
C24 B:26N1460 1.3 20.5 0.5
C24 B:26N1460 1.9 16.4 0.5
C23 B:26N1460 2.4 19.8 0.5
C8 B:26N1460 2.4 19.8 0.5
C8 B:26N1460 2.7 17.8 0.5
N2 B:26N1460 2.8 21.0 0.5
C23 B:26N1460 2.9 16.5 0.5
C7 B:26N1460 2.9 20.1 0.5
N2 B:26N1460 3.0 18.7 0.5
C7 B:26N1460 3.1 20.1 0.5
C9 B:26N1460 3.6 19.3 0.5
C11 B:26N1460 3.6 20.3 0.5
C6 B:26N1460 3.9 22.3 0.5
O B:26N1460 3.9 23.2 0.5
C9 B:26N1460 3.9 17.5 0.5
SD B:MET460 3.9 26.4 1.0
C11 B:26N1460 4.0 18.0 0.5
C10 B:26N1460 4.1 20.2 0.5
C25 B:26N1460 4.1 23.6 0.5
C6 B:26N1460 4.1 17.0 0.5
O B:26N1460 4.2 21.6 0.5
SD B:MET106 4.3 23.3 1.0
CD1 B:ILE105 4.3 29.1 1.0
CE B:MET460 4.3 33.5 1.0
C25 B:26N1460 4.4 16.4 0.5
C10 B:26N1460 4.4 16.8 0.5
C27 B:26N1460 4.4 15.1 0.5
CE1 B:TYR103 4.8 57.6 1.0
CD1 B:TYR103 4.8 45.2 1.0
C26 B:26N1460 4.9 15.5 0.5
N3 B:26N1460 4.9 21.7 0.5
CG1 B:ILE105 4.9 24.8 1.0
CG B:MET106 5.0 21.0 1.0

Fluorine binding site 9 out of 12 in 4c27

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Fluorine binding site 9 out of 12 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 Fluorine with other atoms in the F binding site number 9 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:F1460

b:23.7
occ:0.50
 F B:26N1460 0.0 23.7 0.5
C18 B:26N1460 1.2 20.4 0.5
F B:26N1460 1.2 18.5 0.5
F2 B:26N1460 1.3 20.1 0.5
C18 B:26N1460 1.3 21.4 0.5
C17 B:26N1460 2.0 20.6 0.5
F2 B:26N1460 2.1 20.4 0.5
F1 B:26N1460 2.2 23.3 0.5
C17 B:26N1460 2.3 20.3 0.5
C16 B:26N1460 2.4 21.9 0.5
F1 B:26N1460 2.5 22.3 0.5
C16 B:26N1460 2.8 20.7 0.5
CA B:GLY49 3.2 24.9 1.0
C19 B:26N1460 3.3 19.9 0.5
N B:GLY49 3.3 21.5 1.0
C19 B:26N1460 3.5 19.7 0.5
O B:ILE45 3.7 19.2 1.0
C15 B:26N1460 3.7 21.1 0.5
C B:PHE48 4.0 22.5 1.0
C15 B:26N1460 4.1 21.3 0.5
CD2 B:PHE48 4.1 26.7 1.0
O B:HOH2014 4.2 24.5 1.0
C20 B:26N1460 4.3 21.3 0.5
CA B:ILE45 4.4 19.4 1.0
O B:PHE48 4.4 23.9 1.0
C B:ILE45 4.5 20.2 1.0
CG2 B:ILE45 4.5 23.6 1.0
C14 B:26N1460 4.6 22.9 0.5
C B:GLY49 4.6 24.0 1.0
C20 B:26N1460 4.6 20.6 0.5
CB B:PHE48 4.8 21.2 1.0
O B:HOH2173 4.9 22.3 1.0
CE2 B:PHE48 4.9 27.7 1.0
CB B:ILE45 4.9 19.9 1.0
CG B:PHE48 4.9 23.3 1.0
C14 B:26N1460 4.9 20.9 0.5
CA B:PHE48 5.0 21.6 1.0

Fluorine binding site 10 out of 12 in 4c27

Go back to Fluorine Binding Sites List in 4c27
Fluorine binding site 10 out of 12 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 Fluorine with other atoms in the F binding site number 10 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:F1460

b:23.3
occ:0.50
 F1 B:26N1460 0.0 23.3 0.5
F1 B:26N1460 0.8 22.3 0.5
C18 B:26N1460 1.1 20.4 0.5
C18 B:26N1460 1.3 21.4 0.5
F B:26N1460 1.6 18.5 0.5
C17 B:26N1460 2.0 20.6 0.5
F2 B:26N1460 2.1 20.4 0.5
F B:26N1460 2.2 23.7 0.5
C17 B:26N1460 2.3 20.3 0.5
F2 B:26N1460 2.3 20.1 0.5
C19 B:26N1460 2.4 19.9 0.5
C19 B:26N1460 2.7 19.7 0.5
C16 B:26N1460 3.3 21.9 0.5
C16 B:26N1460 3.6 20.7 0.5
C20 B:26N1460 3.8 21.3 0.5
CG2 B:ILE45 3.8 23.6 1.0
CG1 B:ILE45 3.8 18.8 1.0
C20 B:26N1460 4.1 20.6 0.5
CB B:ILE45 4.2 19.9 1.0
CG2 B:ILE72 4.3 19.0 1.0
CA B:ILE45 4.4 19.4 1.0
C15 B:26N1460 4.4 21.1 0.5
CD1 B:ILE45 4.6 19.4 1.0
C14 B:26N1460 4.6 22.9 0.5
O B:ILE45 4.6 19.2 1.0
C15 B:26N1460 4.7 21.3 0.5
CB B:ALA211 4.8 17.9 1.0
C14 B:26N1460 4.9 20.9 0.5
C B:ILE45 4.9 20.2 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: Thu Aug 1 00:28:33 2024

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