Bromine in PDB 2x41: Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose

All present enzymatic activity of Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose:
3.2.1.21;

The structure of Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose, PDB code: 2x41 was solved by T.Pozzo, E.N.Karlsson, D.T.Logan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.72 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.130, 128.460, 176.290, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.5

The binding sites of Bromine atom in the Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose (pdb code 2x41). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose, PDB code: 2x41:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1722 b:56.0 occ:0.73 OH A:TYR592 2.9 33.3 1.0 O A:HOH2256 3.0 54.0 1.0 NH1 A:ARG340 3.2 46.6 1.0 CD A:ARG340 3.5 49.2 1.0 CG A:ARG340 3.6 47.8 1.0 CE1 A:TYR592 3.6 30.1 1.0 CZ A:TYR592 3.7 33.9 1.0 O A:HOH2210 3.8 48.0 1.0 CB A:ARG340 3.8 44.1 1.0 O A:HOH2055 4.0 59.2 1.0 O A:LEU339 4.1 41.1 1.0 CD A:ARG509 4.1 41.7 1.0 CZ A:ARG340 4.2 51.5 1.0 NE A:ARG340 4.3 51.9 1.0 NH1 A:ARG509 4.5 40.5 1.0 NE A:ARG509 4.5 47.3 1.0 CA A:ARG340 4.6 41.5 1.0 CZ A:ARG509 4.7 49.0 1.0 CG A:ARG509 4.8 40.6 1.0 CD1 A:TYR592 4.9 32.0 1.0 C A:LEU339 5.0 40.0 1.0

Bromine binding site 2 out of 4 in the Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1723 b:67.1 occ:1.00 N A:GLY500 3.2 34.4 1.0 CA A:GLY500 3.5 33.4 1.0 OG A:SER456 3.6 51.2 1.0 OG A:SER501 3.6 49.0 1.0 CB A:SER456 3.8 48.3 1.0 C A:GLY500 3.9 39.3 1.0 N A:SER501 3.9 42.8 1.0 CB A:ARG454 3.9 39.0 1.0 C A:ILE455 3.9 41.5 1.0 N A:SER456 4.0 41.5 1.0 O A:HOH2198 4.0 55.3 1.0 O A:HOH2185 4.1 38.6 1.0 C A:ARG454 4.1 41.7 1.0 CD A:ARG462 4.2 44.7 1.0 O A:ARG454 4.2 43.1 1.0 CA A:ILE455 4.2 40.9 1.0 O A:ILE455 4.2 49.8 1.0 NE2 A:GLN520 4.2 39.4 1.0 N A:ILE455 4.2 36.5 1.0 O A:HOH2186 4.4 48.3 1.0 C A:ILE499 4.4 34.5 1.0 CA A:SER456 4.5 45.4 1.0 NE A:ARG462 4.6 47.0 1.0 CB A:SER501 4.6 46.0 1.0 O A:GLY500 4.6 36.5 1.0 CA A:ARG454 4.7 39.8 1.0 NH1 A:ARG462 4.7 42.6 1.0 CA A:ILE499 4.8 36.4 1.0 CA A:SER501 4.8 39.8 1.0 CZ A:ARG462 4.8 45.1 1.0 CB A:ILE499 4.9 35.4 1.0 CG A:ARG454 4.9 43.3 1.0 O A:SER501 5.0 45.2 1.0

Bromine binding site 3 out of 4 in the Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1724 b:33.9 occ:0.70 ND2 A:ASN121 3.3 26.5 1.0 N A:ALA167 3.3 28.0 1.0 N A:ILE122 3.4 26.7 1.0 ND2 A:ASN169 3.6 30.2 1.0 CA A:ALA167 3.6 25.2 1.0 CD1 A:TYR190 3.6 24.9 1.0 CA A:ASN121 3.7 26.7 1.0 CB A:TYR190 3.9 21.0 1.0 O A:TYR190 3.9 29.9 1.0 CB A:ASN121 3.9 27.7 1.0 CE2 A:PHE194 3.9 26.4 1.0 CG2 A:VAL166 4.0 23.2 1.0 CG A:ASN121 4.1 31.3 1.0 C A:ASN121 4.1 28.8 1.0 CA A:TYR190 4.1 27.4 1.0 OD1 A:ASN169 4.2 31.5 1.0 CG A:TYR190 4.2 21.0 1.0 CG1 A:ILE122 4.2 25.1 1.0 CG A:ASN169 4.3 30.9 1.0 CB A:ILE122 4.3 25.2 1.0 N A:ASN168 4.4 32.9 1.0 C A:TYR190 4.4 29.9 1.0 C A:VAL166 4.4 32.0 1.0 C A:ALA167 4.5 28.9 1.0 CA A:ILE122 4.5 30.2 1.0 CZ A:PHE194 4.6 31.7 1.0 CE1 A:TYR190 4.7 21.9 1.0 CB A:ALA167 4.8 22.5 1.0 CA A:VAL166 4.8 28.3 1.0 O A:HOH2085 4.9 24.5 1.0 N A:ASN121 4.9 25.9 1.0 O A:MET120 4.9 34.1 1.0 CD2 A:PHE194 4.9 28.6 1.0 O A:HIS164 5.0 26.3 1.0

Bromine binding site 4 out of 4 in the Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Beta-Glucosidase 3B From Thermotoga Neapolitana in Complex with Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1725 b:38.3 occ:0.47 O A:HOH2227 2.8 49.4 1.0 O A:HOH2230 3.0 53.9 1.0 N A:VAL571 3.3 27.1 1.0 O A:HOH2239 3.6 32.2 1.0 CB A:THR558 3.7 31.5 1.0 CA A:VAL570 3.9 28.4 1.0 CG2 A:THR558 4.0 28.1 1.0 CB A:VAL571 4.0 28.0 1.0 CG2 A:VAL571 4.0 29.2 1.0 C A:VAL570 4.0 31.4 1.0 CA A:VAL571 4.2 30.0 1.0 O A:LYS569 4.2 32.0 1.0 O A:HOH2095 4.3 42.4 1.0 CA A:GLY561 4.3 33.8 1.0 OE2 A:GLU562 4.4 76.8 1.0 OG1 A:THR558 4.4 29.2 1.0 O A:VAL571 4.5 27.0 1.0 N A:GLU562 4.6 36.1 1.0 O A:THR558 4.6 26.2 1.0 C A:GLY561 4.6 36.5 1.0 CG2 A:VAL570 4.7 23.8 1.0 N A:VAL570 4.7 29.6 1.0 CB A:GLU562 4.7 50.6 1.0 CA A:THR558 4.7 31.0 1.0 C A:LYS569 4.8 31.7 1.0 CB A:VAL570 4.8 26.0 1.0 C A:VAL571 4.8 29.4 1.0 CD A:GLU562 4.9 73.9 1.0

T.Pozzo, J.Linares Pasten, E.N.Karlsson, D.T.Logan. Structural and Functional Analysis of Beta-Glucosidase 3B From Thermotoga Neapolitana: A Thermostable 3-Domain Representative of Glycoside Hydrolase Family 3 J.Mol.Biol. V. 397 724 2010.
ISSN: ISSN 0022-2836
PubMed: 20138890
DOI: 10.1016/J.JMB.2010.01.072