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Chlorine in PDB 4fpl: Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(3,4-Dichlorobenzyl)Ammonio]Ethanesulfonate

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

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

Resolution Low / High (Å) 20.34 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.278, 82.548, 116.858, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 23

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(3,4-Dichlorobenzyl)Ammonio]Ethanesulfonate (pdb code 4fpl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(3,4-Dichlorobenzyl)Ammonio]Ethanesulfonate, PDB code: 4fpl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4fpl

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(3,4-Dichlorobenzyl)Ammonio]Ethanesulfonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:35.7
occ:1.00
 CLE A:7HV701 0.0 35.7 1.0
CAO A:7HV701 1.8 27.5 1.0
CAH A:7HV701 2.7 24.1 1.0
CAN A:7HV701 2.8 30.2 1.0
N A:ASN352 3.0 45.7 1.0
O A:SER271 3.1 25.1 1.0
CLD A:7HV701 3.1 38.0 1.0
CB A:ASN352 3.7 46.5 1.0
CG A:ASN352 3.7 55.5 1.0
CA A:GLY351 3.8 39.3 1.0
C A:GLY351 3.8 47.9 1.0
CA A:ASN352 3.9 48.7 1.0
O A:HOH1378 3.9 44.1 1.0
ND2 A:ASN352 4.0 48.3 1.0
C A:SER271 4.0 25.8 1.0
CAM A:7HV701 4.0 28.9 1.0
CB A:ASP270 4.0 17.8 1.0
CAG A:7HV701 4.1 20.3 1.0
OD1 A:ASN352 4.1 59.0 1.0
CB A:SER271 4.2 27.2 1.0
N A:SER271 4.3 16.4 1.0
CA A:SER271 4.4 28.1 1.0
O A:HOH993 4.5 25.5 1.0
CD1 A:ILE326 4.5 16.8 1.0
OD1 A:ASP270 4.6 17.6 1.0
CAF A:7HV701 4.6 27.0 1.0
C A:ASP270 4.7 22.6 1.0
CG A:ASP270 4.7 22.1 1.0
N A:ASN353 4.8 44.9 1.0
C A:ASN352 4.9 52.9 1.0
SD A:MET346 4.9 40.3 1.0

Chlorine binding site 2 out of 2 in 4fpl

Go back to Chlorine Binding Sites List in 4fpl
Chlorine binding site 2 out of 2 in the Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(3,4-Dichlorobenzyl)Ammonio]Ethanesulfonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Nanb Sialidase From Streptococcus Pneumoniae in Complex with 2-[(3,4-Dichlorobenzyl)Ammonio]Ethanesulfonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:38.0
occ:1.00
 CLD A:7HV701 0.0 38.0 1.0
CAN A:7HV701 1.7 30.2 1.0
CAO A:7HV701 2.7 27.5 1.0
CAG A:7HV701 2.7 20.3 1.0
SD A:MET346 3.1 40.3 1.0
CLE A:7HV701 3.1 35.7 1.0
CE A:MET346 3.3 25.4 1.0
CG2 A:ILE326 3.5 16.7 1.0
N A:ASN352 3.8 45.7 1.0
CAH A:7HV701 4.0 24.1 1.0
CAF A:7HV701 4.0 27.0 1.0
CE1 A:TYR489 4.2 23.4 1.0
CG A:MET346 4.2 29.4 1.0
CB A:ASN352 4.2 46.5 1.0
C A:GLY351 4.3 47.9 1.0
CA A:ASN352 4.4 48.7 1.0
CA A:GLY351 4.5 39.3 1.0
CAM A:7HV701 4.5 28.9 1.0
CB A:SER271 4.5 27.2 1.0
CD1 A:ILE326 4.6 16.8 1.0
CD1 A:TYR489 4.7 20.2 1.0
OD2 A:ASP344 4.8 19.4 1.0
CB A:ILE326 4.8 16.3 1.0
OG A:SER271 4.9 30.2 1.0
CB A:ASP344 4.9 11.2 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: Sun Jul 21 13:59:40 2024

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