Bromine in PDB 4ack: 3D Structure of Dotu From Francisella Novicida

The structure of 3D Structure of Dotu From Francisella Novicida, PDB code: 4ack was solved by C.S.Robb, F.E.Nano, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.99 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.660, 85.840, 67.710, 90.00, 102.93, 90.00
R / Rfree (%)	19.391 / 25.118

The binding sites of Bromine atom in the 3D Structure of Dotu From Francisella Novicida (pdb code 4ack). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the 3D Structure of Dotu From Francisella Novicida, PDB code: 4ack:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the 3D Structure of Dotu From Francisella Novicida


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of 3D Structure of Dotu From Francisella Novicida within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1156 b:44.5 occ:0.60 OG A:SER41 3.1 45.7 1.0 OG1 A:THR16 3.1 50.8 1.0 CB A:SER41 3.7 42.8 1.0 N A:ILE38 3.8 40.8 1.0 OD2 A:ASP12 3.8 47.7 0.5 CB A:THR16 3.8 50.4 1.0 C A:ASN37 3.8 41.1 1.0 O A:ASN37 3.8 38.5 1.0 CA A:ILE38 3.8 41.0 1.0 CG1 A:ILE38 3.9 38.3 1.0 CG1 A:ILE13 4.0 40.4 1.0 CB A:ASN37 4.1 42.1 1.0 CA A:ILE13 4.3 43.3 1.0 N A:ILE13 4.3 44.0 1.0 O A:ASP12 4.4 44.8 1.0 CG2 A:THR16 4.4 50.5 1.0 CG A:ASP12 4.4 46.6 0.5 C A:ASP12 4.4 45.6 1.0 CB A:ILE38 4.6 40.9 1.0 CA A:ASN37 4.6 41.9 1.0 ND2 A:ASN37 4.8 54.4 1.0 CB A:ASP12 4.8 45.8 1.0 CB A:ILE13 4.9 42.6 1.0 C A:ILE38 4.9 41.2 1.0 O A:ILE38 5.0 39.8 1.0

Bromine binding site 2 out of 4 in the 3D Structure of Dotu From Francisella Novicida


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of 3D Structure of Dotu From Francisella Novicida within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1158 b:98.3 occ:1.00 O A:HOH2040 4.0 21.4 1.0 O A:LYS135 4.1 24.9 1.0 O A:HOH2039 4.2 29.0 1.0 O A:HOH2047 4.2 28.8 1.0 O A:HOH2038 4.3 43.4 1.0 CD1 A:TYR136 4.5 24.0 1.0 ND2 A:ASN142 4.5 19.6 1.0 CE1 A:TYR136 4.6 27.0 1.0 C A:LYS135 5.0 24.9 1.0

Bromine binding site 3 out of 4 in the 3D Structure of Dotu From Francisella Novicida


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of 3D Structure of Dotu From Francisella Novicida within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1157 b:47.9 occ:0.60 CE B:LYS2 3.0 60.4 1.0 O B:HOH2061 3.1 47.5 1.0 NZ B:LYS2 3.4 59.2 1.0 OH B:TYR53 3.7 30.1 1.0 CB B:PRO117 3.9 30.4 1.0 CE1 B:TYR53 3.9 22.4 1.0 CA B:PRO117 4.1 31.9 1.0 CG B:PRO117 4.1 31.2 1.0 CD B:LYS2 4.3 58.0 1.0 CZ B:TYR53 4.3 25.6 1.0 O B:HOH2002 4.4 42.2 1.0 N B:GLN118 5.0 31.6 1.0

Bromine binding site 4 out of 4 in the 3D Structure of Dotu From Francisella Novicida


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of 3D Structure of Dotu From Francisella Novicida within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1158 b:77.4 occ:0.40 O B:SER80 3.2 70.5 1.0 O B:ARG77 3.3 55.5 1.0 O B:SER82 3.3 68.0 1.0 C B:SER80 4.1 70.0 1.0 C B:SER82 4.2 67.8 1.0 C B:ARG77 4.5 55.3 1.0 CA B:ASN83 4.5 64.1 1.0 O B:ALA81 4.6 70.6 1.0 N B:ASN83 4.7 66.0 1.0 C B:ALA81 4.7 70.2 1.0 N B:ALA81 5.0 70.3 1.0 CA B:SER80 5.0 69.5 1.0 N B:SER80 5.0 68.5 1.0

C.S.Robb, F.E.Nano, A.B.Boraston. The Structure of the Conserved Type Six Secretion Protein Tssl (Dotu) From Francisella Novicida J.Mol.Biol. V. 419 277 2012.
ISSN: ISSN 0022-2836
PubMed: 22504227
DOI: 10.1016/J.JMB.2012.04.003