Bromine in PDB 3jum: Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid

The structure of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid, PDB code: 3jum was solved by M.Mentel, R.Breinbauer, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.69 / 1.45
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.690, 64.690, 160.360, 90.00, 90.00, 120.00
R / Rfree (%)	13.8 / 18.5

The binding sites of Bromine atom in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid (pdb code 3jum). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid, PDB code: 3jum:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br500 b:16.7 occ:0.50 BRAE A:AOD500 0.0 16.7 0.5 CAP A:AOD500 1.8 15.3 1.0 CAF A:AOD500 2.8 15.0 1.0 CAH A:AOD500 2.8 14.3 1.0 CG2 A:ILE62 3.3 23.1 1.0 CB A:ILE62 3.7 19.5 1.0 CE1 A:HIS73 3.7 21.6 1.0 CAG A:AOD500 4.1 14.6 1.0 CD1 A:ILE62 4.1 26.2 1.0 CAR A:AOD500 4.1 12.7 1.0 CD1 B:LEU163 4.2 23.1 1.0 CD2 B:LEU163 4.2 23.7 1.0 O A:ILE62 4.2 17.7 1.0 CD1 A:ILE64 4.2 26.1 1.0 NE2 A:HIS73 4.5 19.4 1.0 CG1 A:ILE64 4.5 19.6 1.0 CB A:LEU53 4.5 12.6 1.0 ND1 A:HIS73 4.6 19.7 1.0 CG1 A:ILE62 4.6 22.3 1.0 CAQ A:AOD500 4.6 13.3 1.0 N A:LEU53 4.7 12.6 1.0 C A:ILE62 4.7 16.8 1.0 CZ3 A:TRP76 4.8 18.6 1.0 CG B:LEU163 4.8 22.9 1.0 CA A:ILE62 4.8 18.9 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with 5-Bromo-2-((1S,3R)-3-Carboxycyclohexylamino)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br500 b:16.7 occ:0.50 BRAE B:AOD500 0.0 16.7 0.5 CAP B:AOD500 1.9 15.5 1.0 CAH B:AOD500 2.8 14.3 1.0 CAF B:AOD500 2.8 14.6 1.0 CG2 B:ILE62 3.4 22.7 1.0 CE1 B:HIS73 3.7 22.0 1.0 CB B:ILE62 3.8 18.8 1.0 CAG B:AOD500 4.1 15.1 1.0 CAR B:AOD500 4.1 14.4 1.0 CD1 B:ILE62 4.2 22.8 1.0 CD2 A:LEU163 4.2 22.6 1.0 CD1 A:LEU163 4.3 24.2 1.0 O B:ILE62 4.3 19.2 1.0 CD1 B:ILE64 4.4 28.2 1.0 NE2 B:HIS73 4.4 20.6 1.0 ND1 B:HIS73 4.5 18.9 1.0 CB B:LEU53 4.6 14.6 1.0 CG1 B:ILE62 4.6 20.9 1.0 CAQ B:AOD500 4.6 13.1 1.0 CG1 B:ILE64 4.7 22.2 1.0 N B:LEU53 4.7 14.6 1.0 CZ3 B:TRP76 4.8 17.1 1.0 C B:ILE62 4.9 17.0 1.0 CG A:LEU163 4.9 24.5 1.0 CA B:ILE62 5.0 18.9 1.0

M.Mentel, W.Blankenfeldt, R.Breinbauer. The Active Site of An Enzyme Can Host Both Enantiomers of A Racemic Ligand Simultaneously Angew.Chem.Int.Ed.Engl. V. 48 9084 2009.
ISSN: ISSN 1433-7851
PubMed: 19876985
DOI: 10.1002/ANIE.200902997