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Fluorine in PDB 4fq4: Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate

Enzymatic activity of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate

All present enzymatic activity of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate:
3.2.1.18;

Protein crystallography data

The structure of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate, PDB code: 4fq4 was solved by P.Brear, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.93 / 1.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.275, 82.642, 117.001, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate (pdb code 4fq4). 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 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate, PDB code: 4fq4:

Fluorine binding site 1 out of 1 in 4fq4

Go back to Fluorine Binding Sites List in 4fq4
Fluorine binding site 1 out of 1 in the Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate


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 2-[(4-Fluoro-3-Methylbenzyl)Ammonio]Ethanesulfonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:35.1
occ:1.00
 FAE A:IJ4701 0.0 35.1 1.0
CAN A:IJ4701 1.3 28.5 1.0
CAM A:IJ4701 2.3 30.6 1.0
CAF A:IJ4701 2.3 24.3 1.0
CAA A:IJ4701 2.7 27.6 1.0
CE A:MET346 2.9 27.2 1.0
CG2 A:ILE326 3.3 17.2 1.0
SD A:MET346 3.6 26.9 1.0
CAH A:IJ4701 3.6 23.7 1.0
CAG A:IJ4701 3.6 29.4 1.0
N A:ASN352 4.0 41.0 1.0
CAO A:IJ4701 4.1 28.6 1.0
CG A:MET346 4.2 21.6 1.0
CD1 A:ILE326 4.3 15.7 1.0
CE1 A:TYR489 4.3 26.8 1.0
CB A:SER271 4.5 21.3 1.0
C A:GLY351 4.5 35.8 1.0
OD2 A:ASP344 4.5 17.3 1.0
CA A:GLY351 4.6 28.2 1.0
CB A:ASN352 4.6 39.5 1.0
CB A:ILE326 4.6 15.2 1.0
CA A:ASN352 4.6 43.3 1.0
CD1 A:TYR489 4.7 21.8 1.0
CG1 A:ILE326 4.8 14.6 1.0
OG A:SER271 4.8 21.4 1.0
CB A:ASP344 5.0 10.0 1.0

Reference:

P.Brear, J.Telford, G.L.Taylor, N.J.Westwood. Synthesis and Structural Characterisation of Selective Non-Carbohydrate-Based Inhibitors of Bacterial Sialidases. Chembiochem V. 13 2374 2012.
ISSN: ISSN 1439-4227
PubMed: 23070966
DOI: 10.1002/CBIC.201200433
Page generated: Thu Aug 1 01:40:45 2024

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