Bromine in PDB 3jup: Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with (S)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid

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

Resolution Low / High (Å)	19.70 / 1.90
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.720, 64.720, 160.760, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 21.8

The binding sites of Bromine atom in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with (S)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid (pdb code 3jup). 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 (S)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid, PDB code: 3jup:
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 (S)-5-Bromo-2-(Piperidin-3-Ylamino)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 (S)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br500 b:42.8 occ:1.00 BRAC A:AKD500 0.0 42.8 1.0 CAN A:AKD500 1.9 34.4 1.0 CAF A:AKD500 2.8 34.2 1.0 CAD A:AKD500 2.8 38.7 1.0 CG2 A:ILE62 3.3 33.9 0.3 CG2 A:ILE62 3.4 37.6 0.7 CB A:ILE62 3.5 34.4 0.7 CB A:ILE62 3.7 32.5 0.3 CE1 A:HIS73 4.0 49.7 1.0 CG1 A:ILE62 4.1 37.5 0.7 CAE A:AKD500 4.1 39.7 1.0 O A:ILE62 4.1 33.7 1.0 CAP A:AKD500 4.1 35.2 1.0 CB A:LEU53 4.2 31.3 1.0 CD1 A:ILE64 4.3 36.4 1.0 CD1 A:ILE62 4.3 26.1 0.3 CD1 B:LEU163 4.3 41.6 1.0 N A:LEU53 4.3 30.4 1.0 CG1 A:ILE62 4.6 31.7 0.3 CAO A:AKD500 4.6 36.4 1.0 CD2 B:LEU163 4.6 40.2 1.0 ND1 A:HIS73 4.7 40.8 1.0 CG1 A:ILE64 4.7 34.4 1.0 CA A:GLY52 4.7 30.2 1.0 C A:ILE62 4.8 33.3 1.0 CA A:ILE62 4.8 34.2 0.7 CA A:ILE62 4.8 33.0 0.3 NE2 A:HIS73 4.9 50.0 1.0 CA A:LEU53 4.9 30.5 1.0 C A:GLY52 5.0 29.6 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with (S)-5-Bromo-2-(Piperidin-3-Ylamino)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 (S)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br500 b:42.3 occ:1.00 BRAC B:AKD500 0.0 42.3 1.0 CAN B:AKD500 1.9 34.1 1.0 CAF B:AKD500 2.8 31.4 1.0 CAD B:AKD500 2.9 33.9 1.0 CG2 B:ILE62 3.4 31.1 1.0 CB B:ILE62 3.7 30.9 1.0 CE1 B:HIS73 4.0 39.7 1.0 CAP B:AKD500 4.1 32.3 1.0 CD1 B:ILE62 4.1 34.6 1.0 O B:ILE62 4.2 27.5 1.0 CAE B:AKD500 4.2 37.7 1.0 CB B:LEU53 4.2 30.9 1.0 CD1 B:ILE64 4.3 34.5 1.0 N B:LEU53 4.4 29.1 1.0 CD1 A:LEU163 4.5 44.2 1.0 NE2 B:HIS73 4.5 43.6 1.0 CG1 B:ILE62 4.5 33.3 1.0 CD2 A:LEU163 4.6 42.2 1.0 CAO B:AKD500 4.7 34.7 1.0 ND1 B:HIS73 4.9 33.8 1.0 C B:ILE62 4.9 29.3 1.0 CA B:GLY52 4.9 28.1 1.0 CG1 B:ILE64 4.9 33.5 1.0 CA B:ILE62 4.9 31.1 1.0 CA B:LEU53 4.9 29.8 1.0 CZ3 B:TRP76 5.0 31.0 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