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

The structure of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid, PDB code: 3jun 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)	19.70 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.660, 64.660, 161.310, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 21.7

The binding sites of Bromine atom in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid (pdb code 3jun). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid, PDB code: 3jun:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 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 Simultaneous Complex with Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br500 b:22.4 occ:0.50 BRAC A:AJD500 0.0 22.4 0.5 CAN A:AJD500 1.9 28.7 1.0 CAF A:AJD500 2.8 24.1 1.0 CAD A:AJD500 2.9 25.6 1.0 N A:ALA74 3.5 26.4 1.0 O A:LEU70 3.7 23.1 1.0 C A:HIS73 3.7 28.0 1.0 CB A:HIS73 3.7 31.9 1.0 CA A:ALA74 3.8 25.5 1.0 O A:HOH213 3.8 31.1 1.0 CB A:ALA74 4.1 25.6 1.0 O A:HIS73 4.1 28.5 1.0 CD1 A:ILE64 4.2 34.3 1.0 CAP A:AJD500 4.2 26.3 1.0 CAE A:AJD500 4.2 27.1 1.0 CA A:HIS73 4.3 30.3 1.0 C A:LEU70 4.6 24.4 1.0 O A:HOH200 4.6 32.4 1.0 CD2 A:LEU70 4.7 25.5 1.0 CAO A:AJD500 4.7 22.2 1.0 NH2 A:ARG41 4.7 46.0 1.0 O A:HOH178 4.8 37.9 1.0 CA A:LEU70 4.8 24.8 1.0 O A:HOH242 4.9 43.8 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 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 Simultaneous Complex with Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br600 b:31.0 occ:0.50 BRAC A:AKD600 0.0 31.0 0.5 CAN A:AKD600 1.9 31.6 1.0 CAF A:AKD600 2.7 27.5 1.0 CAD A:AKD600 2.9 33.5 1.0 CA A:GLY52 3.7 23.0 1.0 C A:GLY52 3.8 22.2 1.0 CAD A:AJD500 3.8 25.6 1.0 N A:LEU53 3.8 23.0 1.0 O A:HOH221 3.9 36.6 1.0 CAE A:AJD500 3.9 27.1 1.0 CAP A:AKD600 4.0 28.3 1.0 CAE A:AKD600 4.2 36.7 1.0 O A:GLY52 4.2 23.3 1.0 CB A:LEU53 4.2 22.7 1.0 CD1 A:ILE64 4.5 34.3 1.0 CA A:LEU53 4.5 21.9 1.0 CAJ A:AJD500 4.5 21.2 1.0 N A:GLY52 4.5 23.8 1.0 CAO A:AKD600 4.6 31.6 1.0 OE1 A:GLU140 4.7 28.1 1.0 NAK A:AJD500 4.9 19.4 1.0 CAN A:AJD500 4.9 28.7 1.0 CAO A:AJD500 5.0 22.2 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 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 3 of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br500 b:23.9 occ:0.50 BRAC B:AJD500 0.0 23.9 0.5 CAN B:AJD500 1.9 30.6 1.0 CAF B:AJD500 2.8 30.7 1.0 CAD B:AJD500 2.9 30.5 1.0 N B:ALA74 3.5 25.1 1.0 O B:LEU70 3.7 21.4 1.0 C B:HIS73 3.7 27.0 1.0 CA B:ALA74 3.7 25.4 1.0 CB B:HIS73 3.7 29.2 1.0 O B:HOH180 3.9 34.0 1.0 O B:HIS73 4.0 26.9 1.0 CB B:ALA74 4.1 25.3 1.0 CAE B:AJD500 4.2 26.4 1.0 CAP B:AJD500 4.2 33.0 1.0 CD1 B:ILE64 4.2 36.9 1.0 CA B:HIS73 4.3 28.4 1.0 NH2 B:ARG41 4.3 46.7 1.0 C B:LEU70 4.6 23.8 1.0 CD2 B:LEU70 4.7 22.6 1.0 CAO B:AJD500 4.7 25.1 1.0 O B:HOH192 4.8 36.1 1.0 CA B:LEU70 4.9 24.6 1.0 CB B:SER77 5.0 29.5 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 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 4 of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Simultaneous Complex with Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br600 b:28.3 occ:0.50 BRAC B:AKD600 0.0 28.3 0.5 CAN B:AKD600 1.8 28.4 1.0 CAF B:AKD600 2.7 25.2 1.0 CAD B:AKD600 2.9 32.7 1.0 CA B:GLY52 3.6 22.5 1.0 C B:GLY52 3.7 22.2 1.0 O B:HOH206 3.7 35.6 1.0 CAD B:AJD500 3.8 30.5 1.0 N B:LEU53 3.9 22.8 1.0 CAE B:AJD500 3.9 26.4 1.0 CAP B:AKD600 4.0 22.8 1.0 CAE B:AKD600 4.1 31.7 1.0 O B:GLY52 4.2 22.1 1.0 CB B:LEU53 4.2 23.1 1.0 CA B:LEU53 4.4 21.5 1.0 CAJ B:AJD500 4.5 23.8 1.0 N B:GLY52 4.5 22.9 1.0 CAO B:AKD600 4.6 30.5 1.0 OE1 B:GLU140 4.6 29.8 1.0 CD1 B:ILE64 4.7 36.9 1.0 CAN B:AJD500 4.9 30.6 1.0 NAK B:AJD500 4.9 21.7 1.0 CAO B:AJD500 5.0 25.1 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