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Fluorine in PDB 4coh: Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor

Enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor

All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor, PDB code: 4coh was solved by D.F.Vieira, J.Y.Choi, 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) 137.11 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.218, 96.392, 137.113, 90.00, 90.00, 90.00
R / Rfree (%) 17.415 / 24.295

Other elements in 4coh:

The structure of Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor (pdb code 4coh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor, PDB code: 4coh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4coh

Go back to Fluorine Binding Sites List in 4coh
Fluorine binding site 1 out of 3 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor


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 Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1460

b:30.5
occ:1.00
 F A:T9H1460 0.0 30.5 1.0
C22 A:T9H1460 1.3 24.4 1.0
C21 A:T9H1460 2.4 22.8 1.0
C9 A:T9H1460 2.4 20.7 1.0
N3 A:T9H1460 2.8 19.6 1.0
C8 A:T9H1460 2.9 22.5 1.0
CE A:MET460 3.5 25.5 1.0
C12 A:T9H1460 3.7 19.4 1.0
C10 A:T9H1460 3.7 20.6 1.0
C25 A:T9H1460 3.7 20.9 1.0
O A:HOH2363 4.0 28.9 1.0
O3 A:T9H1460 4.0 22.9 1.0
C7 A:T9H1460 4.1 20.7 1.0
C11 A:T9H1460 4.2 19.6 1.0
O A:HOH2074 4.2 29.5 1.0
C23 A:T9H1460 4.3 21.6 1.0
CE1 A:TYR103 4.3 30.9 1.0
CD1 A:TYR103 4.4 28.8 1.0
C24 A:T9H1460 4.4 22.3 1.0
CD1 A:ILE105 4.4 28.5 1.0
SD A:MET106 4.5 23.5 1.0
O A:HOH2077 4.7 40.1 1.0
N6 A:T9H1460 4.8 23.9 1.0
N4 A:T9H1460 4.8 20.2 1.0
CG A:MET106 4.9 19.4 1.0
CG1 A:ILE105 4.9 25.0 1.0
C20 A:T9H1460 5.0 22.1 1.0

Fluorine binding site 2 out of 3 in 4coh

Go back to Fluorine Binding Sites List in 4coh
Fluorine binding site 2 out of 3 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor


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 Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1460

b:30.0
occ:0.50
 F B:T9H1460 0.0 30.0 0.5
F B:T9H1460 0.1 29.4 0.5
C22 B:T9H1460 1.3 24.9 0.5
C22 B:T9H1460 1.3 25.9 0.5
C21 B:T9H1460 2.3 25.6 0.5
C21 B:T9H1460 2.3 26.4 0.5
C9 B:T9H1460 2.4 24.5 0.5
C9 B:T9H1460 2.4 25.7 0.5
C8 B:T9H1460 2.9 25.1 0.5
N3 B:T9H1460 2.9 24.1 0.5
C8 B:T9H1460 3.0 23.4 0.5
N3 B:T9H1460 3.0 21.6 0.5
C12 B:T9H1460 3.5 23.1 0.5
C12 B:T9H1460 3.6 23.9 0.5
C10 B:T9H1460 3.6 23.0 0.5
C10 B:T9H1460 3.7 23.8 0.5
O3 B:T9H1460 4.0 27.8 0.5
O3 B:T9H1460 4.0 26.2 0.5
C7 B:T9H1460 4.0 21.5 0.5
C11 B:T9H1460 4.1 22.9 0.5
CD1 B:ILE105 4.1 33.0 1.0
C11 B:T9H1460 4.1 23.8 0.5
C23 B:T9H1460 4.1 19.1 0.5
C25 B:T9H1460 4.2 10.7 0.5
CE1 B:TYR103 4.2 34.5 1.0
C7 B:T9H1460 4.3 16.9 0.5
CD1 B:TYR103 4.3 31.7 1.0
O B:HOH2068 4.4 41.8 1.0
SD B:MET106 4.5 29.5 1.0
C23 B:T9H1460 4.6 15.4 0.5
O B:HOH2067 4.6 29.6 1.0
N4 B:T9H1460 4.6 25.2 0.5
N4 B:T9H1460 4.7 26.0 0.5
SD B:MET460 4.7 29.6 1.0
C24 B:T9H1460 4.7 13.4 0.5
C20 B:T9H1460 4.8 21.6 0.5
C20 B:T9H1460 4.8 22.2 0.5
CG B:MET106 4.9 25.2 1.0

Fluorine binding site 3 out of 3 in 4coh

Go back to Fluorine Binding Sites List in 4coh
Fluorine binding site 3 out of 3 in the Crystal Structure of Trypanosoma Cruzi CYP51 Bound to the Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor


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 Sulfonamide Derivative of the 4-Aminopyridyl-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1460

b:29.4
occ:0.50
 F B:T9H1460 0.0 29.4 0.5
F B:T9H1460 0.1 30.0 0.5
C22 B:T9H1460 1.3 24.9 0.5
C22 B:T9H1460 1.4 25.9 0.5
C21 B:T9H1460 2.3 25.6 0.5
C21 B:T9H1460 2.4 26.4 0.5
C9 B:T9H1460 2.4 24.5 0.5
C9 B:T9H1460 2.5 25.7 0.5
N3 B:T9H1460 2.9 24.1 0.5
C8 B:T9H1460 2.9 25.1 0.5
C8 B:T9H1460 3.0 23.4 0.5
N3 B:T9H1460 3.0 21.6 0.5
C12 B:T9H1460 3.6 23.1 0.5
C10 B:T9H1460 3.7 23.0 0.5
C12 B:T9H1460 3.7 23.9 0.5
C10 B:T9H1460 3.7 23.8 0.5
O3 B:T9H1460 4.0 27.8 0.5
C7 B:T9H1460 4.0 21.5 0.5
C25 B:T9H1460 4.0 10.7 0.5
C23 B:T9H1460 4.0 19.1 0.5
O3 B:T9H1460 4.1 26.2 0.5
CE1 B:TYR103 4.1 34.5 1.0
CD1 B:ILE105 4.1 33.0 1.0
C11 B:T9H1460 4.1 22.9 0.5
C11 B:T9H1460 4.2 23.8 0.5
CD1 B:TYR103 4.2 31.7 1.0
C7 B:T9H1460 4.3 16.9 0.5
O B:HOH2068 4.3 41.8 1.0
SD B:MET106 4.5 29.5 1.0
O B:HOH2067 4.5 29.6 1.0
C23 B:T9H1460 4.5 15.4 0.5
C24 B:T9H1460 4.6 13.4 0.5
N4 B:T9H1460 4.7 25.2 0.5
N4 B:T9H1460 4.8 26.0 0.5
C20 B:T9H1460 4.8 21.6 0.5
CG B:MET106 4.8 25.2 1.0
SD B:MET460 4.9 29.6 1.0
C20 B:T9H1460 4.9 22.2 0.5

Reference:

D.F.Vieira, J.Y.Choi, W.R.Roush, L.M.Podust. Expanding the Binding Envelope of CYP51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives Chembiochem V. 15 1111 2014.
ISSN: ISSN 1439-4227
PubMed: 24771705
DOI: 10.1002/CBIC.201402027
Page generated: Thu Aug 1 00:46:21 2024

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