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Fluorine in PDB 6b7i: Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid

Enzymatic activity of Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid

All present enzymatic activity of Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid:
2.4.2.1;

Protein crystallography data

The structure of Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid, PDB code: 6b7i 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) 57.71 / 1.54
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 99.960, 99.960, 99.960, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 18.6

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 (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid (pdb code 6b7i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid, PDB code: 6b7i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6b7i

Go back to Fluorine Binding Sites List in 6b7i
Fluorine binding site 1 out of 2 in the Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid


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 (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:39.9
occ:0.88
 F1 A:CXJ308 0.0 39.9 0.9
C6 A:CXJ308 1.4 41.5 0.9
C7 A:CXJ308 2.3 44.4 0.9
H5 A:CXJ308 2.4 53.2 0.9
C5 A:CXJ308 2.5 35.4 0.9
H4 A:CXJ308 2.7 42.5 0.9
HB3 A:GLN174 2.9 40.3 1.0
HA A:LEU175 3.2 38.4 1.0
HB2 A:GLN174 3.3 40.3 1.0
CB A:GLN174 3.5 33.6 1.0
C A:GLN174 3.6 31.6 1.0
N A:LEU175 3.6 31.2 1.0
O A:GLN174 3.6 31.6 1.0
C4 A:CXJ308 3.7 41.3 0.9
C2 A:CXJ308 3.7 41.7 0.9
HD2 A:LYS178 3.7 52.5 1.0
CA A:LEU175 3.8 32.0 1.0
HB2 A:LEU175 3.9 39.4 1.0
H A:LEU175 4.0 37.5 1.0
HB2 A:LYS178 4.0 42.8 1.0
HD3 A:LYS178 4.1 52.5 1.0
CA A:GLN174 4.2 30.3 1.0
C3 A:CXJ308 4.2 45.3 0.9
OE1 A:GLN174 4.2 58.1 1.0
O A:HOH507 4.2 44.6 1.0
CD A:LYS178 4.4 43.7 1.0
CB A:LEU175 4.4 32.8 1.0
HB3 A:LYS178 4.5 42.8 1.0
O A:LEU171 4.5 29.9 1.0
HD13 A:LEU175 4.5 39.3 1.0
HD12 A:LEU175 4.6 39.3 1.0
CB A:LYS178 4.7 35.7 1.0
HA A:GLN174 4.7 36.3 1.0
H A:CXJ308 4.8 67.7 0.9
CG A:GLN174 4.8 42.0 1.0
F A:CXJ308 4.8 41.9 0.9
C A:CXJ308 4.9 50.5 0.9
HZ2 A:LYS178 4.9 55.8 1.0
CD A:GLN174 4.9 53.1 0.6
O A:CXJ308 5.0 56.4 0.9
CD1 A:LEU175 5.0 32.8 1.0

Fluorine binding site 2 out of 2 in 6b7i

Go back to Fluorine Binding Sites List in 6b7i
Fluorine binding site 2 out of 2 in the Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid


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 Purine Nucleoside Phosphorylase Isoform 2 From Schistosoma Mansoni in Complex with (2S)-2-(3,5-Difluorophenyl)-2- Hydroxyacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:41.9
occ:0.88
 F A:CXJ308 0.0 41.9 0.9
C4 A:CXJ308 1.4 41.3 0.9
C5 A:CXJ308 2.3 35.4 0.9
C3 A:CXJ308 2.5 45.3 0.9
H4 A:CXJ308 2.5 42.5 0.9
H3 A:CXJ308 2.7 54.3 0.9
HD3 A:PRO285 2.8 47.6 1.0
HG3 A:PRO285 3.0 51.9 1.0
HB2 A:LEU175 3.2 39.4 1.0
HD2 A:PRO285 3.3 47.6 1.0
HD22 A:LEU175 3.3 40.6 1.0
CD A:PRO285 3.3 39.7 1.0
HB3 A:LEU171 3.5 38.6 1.0
CG A:PRO285 3.6 43.2 1.0
C2 A:CXJ308 3.7 41.7 0.9
C6 A:CXJ308 3.7 41.5 0.9
HD23 A:LEU171 3.7 62.6 1.0
HG2 A:PRO285 3.9 51.9 1.0
HD13 A:LEU175 3.9 39.3 1.0
O A:LEU171 4.0 29.9 1.0
CB A:LEU175 4.1 32.8 1.0
C7 A:CXJ308 4.2 44.4 0.9
HD23 A:LEU172 4.2 42.9 1.0
CD2 A:LEU175 4.2 33.8 1.0
HA A:LEU284 4.3 45.2 1.0
HG A:LEU171 4.3 65.5 1.0
HB3 A:LEU175 4.3 39.4 1.0
CB A:LEU171 4.4 32.2 1.0
C A:LEU171 4.5 26.1 0.8
CG A:LEU175 4.5 33.6 1.0
HD23 A:LEU175 4.5 40.6 1.0
CD2 A:LEU171 4.6 52.2 1.0
HA A:LEU172 4.6 34.0 1.0
CG A:LEU171 4.7 54.6 1.0
CD1 A:LEU175 4.7 32.8 1.0
N A:PRO285 4.7 41.1 1.0
F1 A:CXJ308 4.8 39.9 0.9
HD21 A:LEU175 4.8 40.6 1.0
H A:LEU175 4.9 37.5 1.0
CB A:PRO285 4.9 47.8 1.0
O A:HOH607 4.9 68.9 1.0
HB3 A:PRO285 4.9 57.3 1.0
C A:CXJ308 5.0 50.5 0.9
H1 A:CXJ308 5.0 60.5 0.9
HB2 A:LEU171 5.0 38.6 1.0
CA A:LEU171 5.0 28.2 1.0

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 (2S)-2-(3,5-Difluorophenyl)-2-Hydroxyacetic Acid To Be Published.
Page generated: Thu Aug 1 17:58:36 2024

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