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Bromine in PDB 4azi: Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh

Enzymatic activity of Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh

All present enzymatic activity of Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh:
3.2.1.52;

Protein crystallography data

The structure of Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh, PDB code: 4azi was solved by B.Pluvinage, K.A.Stubbs, D.J.Vocadlo, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.47 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 67.060, 116.040, 69.640, 90.00, 109.57, 90.00
R / Rfree (%) 24.092 / 30.201

Bromine Binding Sites:

The binding sites of Bromine atom in the Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh (pdb code 4azi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh, PDB code: 4azi:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 4azi

Go back to Bromine Binding Sites List in 4azi
Bromine binding site 1 out of 4 in the Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br2042

b:34.5
occ:1.00
 N A:LYS917 3.5 17.4 1.0
CD2 A:PHE915 3.6 17.4 1.0
N A:LEU916 3.7 16.1 1.0
CD A:PRO909 3.7 27.1 1.0
CB A:LYS917 3.9 19.4 1.0
O A:HOH3496 4.0 34.1 1.0
CB A:PHE915 4.0 16.8 1.0
O A:GLN907 4.1 20.7 1.0
CB A:LEU916 4.1 16.6 1.0
CA A:LEU916 4.2 16.3 1.0
CA A:LYS908 4.3 24.6 1.0
CG A:PHE915 4.3 17.3 1.0
CA A:LYS917 4.3 18.0 1.0
C A:LEU916 4.4 16.6 1.0
C A:PHE915 4.4 16.1 1.0
CG A:PRO909 4.5 28.0 1.0
CE2 A:PHE915 4.6 17.2 1.0
N A:PRO909 4.6 27.6 1.0
CE A:LYS917 4.6 22.6 1.0
O A:HOH3395 4.7 27.5 1.0
CA A:PHE915 4.8 16.3 1.0
CG A:LYS908 4.8 25.8 1.0
CB A:LYS908 4.9 25.3 1.0
C A:LYS908 4.9 25.7 1.0

Bromine binding site 2 out of 4 in 4azi

Go back to Bromine Binding Sites List in 4azi
Bromine binding site 2 out of 4 in the Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br2043

b:69.4
occ:1.00
 OG A:SER956 3.1 19.8 1.0
O A:HOH3296 3.3 33.9 1.0
CD A:PRO955 3.4 17.4 1.0
O A:HOH3299 3.4 39.2 1.0
N A:SER956 3.7 18.0 1.0
CB A:SER956 3.7 19.0 1.0
N A:PRO955 3.8 17.1 1.0
CA A:ARG954 4.0 17.5 1.0
C A:ARG954 4.0 17.1 1.0
O A:HOH3096 4.0 26.2 1.0
CB A:ARG954 4.2 19.1 1.0
CA A:SER956 4.3 18.9 1.0
CG A:PRO955 4.6 17.4 1.0
C A:PRO955 4.7 17.8 1.0
CG A:ARG954 4.7 21.0 1.0
O A:ARG954 4.8 16.6 1.0
CA A:PRO955 4.8 17.3 1.0

Bromine binding site 3 out of 4 in 4azi

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Bromine binding site 3 out of 4 in the Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br2044

b:32.4
occ:1.00
 N A:TYR825 3.5 12.2 1.0
N A:GLY826 3.5 11.8 1.0
CA A:GLN823 3.6 16.1 1.0
C A:GLN823 3.6 15.3 1.0
O A:HOH3272 3.6 33.9 1.0
CB A:TYR825 3.8 11.4 1.0
O A:GLN823 3.9 14.7 1.0
N A:LEU824 3.9 14.2 1.0
CA A:TYR825 4.0 11.8 1.0
O A:HOH3223 4.1 17.1 1.0
CB A:GLN823 4.2 16.6 1.0
C A:TYR825 4.3 11.9 1.0
O A:HOH3273 4.4 30.4 1.0
C A:LEU824 4.4 12.8 1.0
CA A:GLY826 4.5 12.1 1.0
O A:LYS820 4.6 15.9 1.0
CA A:LYS820 4.6 15.3 1.0
CA A:LEU824 4.7 13.7 1.0
CG A:GLN823 4.7 17.2 1.0
N A:GLN823 4.7 16.4 1.0
O A:LEU819 4.7 13.6 1.0
CG2 A:VAL861 4.7 19.1 1.0
CG A:TYR825 4.9 11.2 1.0

Bromine binding site 4 out of 4 in 4azi

Go back to Bromine Binding Sites List in 4azi
Bromine binding site 4 out of 4 in the Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Differential Inhibition of the Tandem GH20 Catalytic Modules in the Pneumococcal Exo-Beta-D-N-Acetylglucosaminidase, Strh within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br2044

b:72.3
occ:1.00
 O B:HOH3325 2.9 43.2 1.0
O B:HOH3254 3.2 40.6 1.0
NZ B:LYS890 3.3 17.8 1.0
NE2 B:GLN862 3.5 27.9 1.0
OH B:TYR854 3.6 14.3 1.0
CG B:GLN862 3.7 24.9 1.0
NZ B:LYS865 3.7 15.9 1.0
CD B:GLN862 4.0 26.6 1.0
CE B:LYS890 4.0 17.1 1.0
CD B:LYS890 4.1 16.5 1.0
OD2 B:ASP859 4.2 23.8 1.0
CE1 B:TYR854 4.3 13.9 1.0
CE B:LYS865 4.3 15.3 1.0
CZ B:TYR854 4.3 13.8 1.0
CB B:ASP859 4.5 20.6 1.0
CG B:ASP859 4.8 21.9 1.0
O B:ASP859 4.9 21.5 1.0
CB B:GLN862 5.0 21.4 1.0

Reference:

B.Pluvinage, K.A.Stubbs, D.J.Vocadlo, A.B.Boraston. Inhibition of the Family 20 Glycoside Hydrolase Catalytic Modules in the Streptococcus Pneumoniae Exo-Beta-D-N- Acetylglucosaminidase, Strh. Org.Biomol.Chem. V. 11 7907 2013.
ISSN: ISSN 1477-0520
PubMed: 24132305
DOI: 10.1039/C3OB41579A
Page generated: Wed Jul 10 20:51:27 2024

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