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Fluorine in PDB 4xju: Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic Acid

Enzymatic activity of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic Acid

All present enzymatic activity of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic Acid:
3.2.1.18;

Protein crystallography data

The structure of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic Acid, PDB code: 4xju was solved by P.Brear, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.89 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.414, 82.418, 116.697, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic Acid (pdb code 4xju). 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 the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic Acid, PDB code: 4xju:

Fluorine binding site 1 out of 1 in 4xju

Go back to Fluorine Binding Sites List in 4xju
Fluorine binding site 1 out of 1 in the Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic 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 the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 4-Acetamido-2-Fluoro-3-Hydroxy-6-[1,2- Dihydroxyethyl]-7,8-Dioxabicyclo[3.2.1]Octane-1-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F706

b:21.8
occ:0.80
 F1 A:19D706 0.0 21.8 0.8
C3 A:19D706 1.1 21.9 0.8
C2 A:19D706 2.2 21.1 0.8
C4 A:19D706 2.3 18.5 1.0
O7 A:19D706 2.5 21.4 0.8
O4 A:19D706 2.6 20.9 1.0
NH1 A:ARG245 2.9 17.4 1.0
O1B A:19D706 3.0 22.6 1.0
C1 A:19D706 3.0 24.5 0.8
C5 A:19D706 3.2 18.8 1.0
O6 A:19D706 3.3 21.7 1.0
CZ A:ARG245 3.5 18.6 1.0
C7 A:19D706 3.5 23.9 0.9
C6 A:19D706 3.6 23.2 0.9
NH2 A:ARG245 3.7 17.3 1.0
O A:HOH1078 3.8 34.2 1.0
NH2 A:ARG264 3.8 15.8 1.0
NH1 A:ARG264 4.0 16.4 1.0
CB A:ASP270 4.2 20.9 0.5
CB A:ASP270 4.2 20.9 0.5
O1A A:19D706 4.2 23.3 1.0
CD1 A:ILE246 4.3 15.8 1.0
O A:HOH907 4.3 29.2 1.0
CZ A:ARG264 4.4 17.3 1.0
OH A:TYR653 4.4 15.3 1.0
N5 A:19D706 4.4 20.3 0.9
NE A:ARG245 4.5 15.9 1.0
CZ A:TYR653 4.8 20.4 1.0
CG A:ASP270 4.8 27.5 0.5
CG A:ASP270 4.8 27.5 0.5
C8 A:19D706 4.9 31.1 1.0

Reference:

G.W.Rogers, P.Brear, L.Yang, A.S.Chen, J.B.O.Mitchell, G.L.Taylor, N.J.Westwood. `the Hunt For Serendipitous Allosteric Sites: Discovery of A Novel Allosteric Inhibitor of the Bacterial Sialidase Nanb To Be Published.
Page generated: Sun Dec 13 12:15:04 2020

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