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Fluorine in PDB 6awe: Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile

Enzymatic activity of Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile

All present enzymatic activity of Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile:
2.4.2.1;

Protein crystallography data

The structure of Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile, PDB code: 6awe was solved by M.Faheem, J.B.Neto, P.Collins, N.M.Pearce, N.F.Valadares, L.Bird, H.M.Pereira, F.V.Delft, J.A.R.G.Barbosa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.19 / 1.65
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 100.380, 100.380, 100.380, 90.00, 90.00, 90.00
R / Rfree (%) 15.5 / 18.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile (pdb code 6awe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile, PDB code: 6awe:

Fluorine binding site 1 out of 1 in 6awe

Go back to Fluorine Binding Sites List in 6awe
Fluorine binding site 1 out of 1 in the Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile


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 Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2- Ylethylamino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F309

b:24.0
occ:0.87
 F A:C0J309 0.0 24.0 0.9
C A:C0J309 1.4 21.2 0.9
C1 A:C0J309 2.3 25.0 0.9
H A:C0J309 2.5 30.0 0.9
C12 A:C0J309 2.5 20.0 0.9
HA2 A:GLY220 2.5 24.8 1.0
H23 A:DMS303 2.7 42.8 1.0
C13 A:C0J309 2.9 20.6 0.9
HG3 A:MET221 2.9 25.4 1.0
HE3 A:MET221 3.2 27.6 1.0
H A:MET221 3.4 21.5 1.0
HA A:ALA119 3.4 26.3 1.0
CA A:GLY220 3.4 20.7 1.0
N2 A:C0J309 3.6 21.0 0.9
HA3 A:GLY220 3.6 24.8 1.0
O A:LEU118 3.6 23.5 1.0
C2 A:DMS303 3.7 35.7 1.0
C4 A:C0J309 3.7 20.1 0.9
C2 A:C0J309 3.7 23.5 0.9
H13 A:DMS303 3.7 68.0 1.0
H22 A:DMS303 3.7 42.8 1.0
N A:MET221 3.8 17.9 1.0
CG A:MET221 3.8 21.1 1.0
O A:VAL219 3.9 20.1 1.0
C A:GLY220 4.0 21.5 1.0
CE A:MET221 4.1 23.0 1.0
C3 A:C0J309 4.2 20.3 0.9
H A:GLY120 4.2 25.9 1.0
O A:HOH421 4.2 31.3 1.0
HE1 A:TYR202 4.2 31.4 1.0
HD1 A:TYR202 4.3 28.5 1.0
H11 A:DMS303 4.3 68.0 1.0
H21 A:DMS303 4.3 42.8 1.0
CA A:ALA119 4.3 21.9 1.0
HB2 A:MET221 4.4 23.7 1.0
C1 A:DMS303 4.4 56.7 1.0
H1 A:C0J309 4.4 28.2 0.9
HG2 A:MET221 4.4 25.4 1.0
HE2 A:MET221 4.4 27.6 1.0
N A:GLY220 4.5 19.7 1.0
SD A:MET221 4.5 21.4 1.0
CB A:MET221 4.5 19.8 1.0
C A:LEU118 4.5 22.5 1.0
C A:VAL219 4.6 19.3 1.0
HE1 A:MET221 4.7 27.6 1.0
N A:GLY120 4.7 21.6 1.0
S A:DMS303 4.8 46.8 1.0
CA A:MET221 4.8 16.9 1.0
N A:ALA119 4.8 21.1 1.0
N A:C0J309 4.9 21.5 0.9
CE1 A:TYR202 4.9 26.2 1.0
CD1 A:TYR202 4.9 23.8 1.0
C A:ALA119 4.9 26.1 1.0
H3 A:C0J309 5.0 25.8 0.9

Reference:

M.Faheem, J.B.Neto, P.Collins, N.M.Pearce, N.F.Valadares, L.Bird, H.M.Pereira, F.V.Delft, J.A.R.G.Barbosa. Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with 2-Fluoro-6-(2-Pyridin-2-Ylethylamino)Benzonitrile To Be Published.
Page generated: Thu Aug 1 17:45:02 2024

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