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

Protein crystallography data

The structure of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid, PDB code: 3juq 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) 19.61 / 1.75
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.401, 64.401, 160.520, 90.00, 90.00, 120.00
R / Rfree (%) 17.2 / 21.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid (pdb code 3juq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid, PDB code: 3juq:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 3juq

Go back to Bromine Binding Sites List in 3juq
Bromine binding site 1 out of 6 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm 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 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br500

b:32.3
occ:0.50
 BRAC A:AJD500 0.0 32.3 0.5
CAN A:AJD500 1.9 29.0 0.5
CAF A:AJD500 2.8 22.9 0.5
CAD A:AJD500 2.9 27.0 0.5
CD2 A:HIS73 2.9 43.4 0.5
N A:ALA74 3.5 29.2 1.0
CG A:HIS73 3.5 38.5 0.5
CB A:HIS73 3.6 33.4 0.5
O A:HOH249 3.6 33.3 1.0
O A:LEU70 3.6 24.8 1.0
C A:HIS73 3.7 30.8 1.0
CB A:HIS73 3.8 31.7 0.5
CA A:ALA74 3.8 28.5 1.0
O A:HIS73 4.0 31.3 1.0
NE2 A:HIS73 4.0 46.7 0.5
CD1 A:ILE64 4.1 35.9 1.0
CB A:ALA74 4.2 28.8 1.0
CAP A:AJD500 4.2 22.3 0.5
CAE A:AJD500 4.2 24.9 0.5
CA A:HIS73 4.2 32.1 0.5
CA A:HIS73 4.3 31.3 0.5
NH2 A:ARG41 4.5 45.8 1.0
O A:HOH219 4.6 37.2 1.0
C A:LEU70 4.6 25.6 1.0
CD2 A:LEU70 4.7 25.6 1.0
ND1 A:HIS73 4.7 43.0 0.5
CAO A:AJD500 4.7 17.6 0.5
CA A:LEU70 4.8 26.0 1.0
OG A:SER77 4.8 38.7 1.0
O A:HOH203 4.8 46.9 1.0
CB A:SER77 4.9 33.5 1.0
CE1 A:HIS73 4.9 43.3 0.5
N A:HIS73 5.0 32.0 1.0

Bromine binding site 2 out of 6 in 3juq

Go back to Bromine Binding Sites List in 3juq
Bromine binding site 2 out of 6 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm 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 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br600

b:39.9
occ:0.50
 BRAC A:AKD600 0.0 39.9 0.5
CAN A:AKD600 1.9 29.4 0.5
CAD A:AKD600 2.1 33.1 0.5
CAE A:AKD600 2.6 33.8 0.5
CAN A:AKD600 2.7 31.0 0.5
CAF A:AKD600 2.8 27.9 0.5
CAD A:AKD600 2.9 28.3 0.5
CAO A:AKD600 3.5 34.6 0.5
BRAC A:AKD600 3.5 41.8 0.5
CAF A:AKD600 3.5 33.2 0.5
CA A:GLY52 3.6 26.6 1.0
O A:HOH220 3.6 38.4 1.0
C A:GLY52 3.7 25.1 1.0
N A:LEU53 3.8 25.7 1.0
CAD A:AJD500 3.8 27.0 0.5
CAP A:AKD600 3.9 32.0 0.5
CAE A:AJD500 3.9 24.9 0.5
CAP A:AKD600 4.1 21.6 0.5
O A:GLY52 4.1 26.4 1.0
CB A:LEU53 4.1 24.8 1.0
CAE A:AKD600 4.2 27.0 0.5
CD1 A:ILE64 4.3 35.9 1.0
CAJ A:AKD600 4.3 35.8 0.5
CAJ A:AJD500 4.4 22.9 0.5
CA A:LEU53 4.4 24.1 1.0
NAL A:AKD600 4.5 37.2 0.5
N A:GLY52 4.5 25.7 1.0
NE2 A:HIS73 4.6 46.7 0.5
OE1 A:GLU140 4.6 29.6 1.0
CAQ A:AKD600 4.7 34.8 0.5
CAO A:AKD600 4.7 26.0 0.5
NAK A:AJD500 4.8 21.6 0.5
CAN A:AJD500 4.9 29.0 0.5
CAO A:AJD500 5.0 17.6 0.5

Bromine binding site 3 out of 6 in 3juq

Go back to Bromine Binding Sites List in 3juq
Bromine binding site 3 out of 6 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm 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 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br600

b:41.8
occ:0.50
 BRAC A:AKD600 0.0 41.8 0.5
CAN A:AKD600 1.9 31.0 0.5
CAD A:AKD600 2.3 28.3 0.5
CAN A:AKD600 2.8 29.4 0.5
CAF A:AKD600 2.8 33.2 0.5
CAD A:AKD600 2.8 33.1 0.5
CAE A:AKD600 2.9 27.0 0.5
CG2 A:ILE62 2.9 42.0 1.0
CB A:ILE62 3.3 36.2 1.0
BRAC A:AKD600 3.5 39.9 0.5
CE1 A:HIS73 3.6 43.3 0.5
CAF A:AKD600 3.7 27.9 0.5
CD1 A:ILE62 3.7 46.7 1.0
CAO A:AKD600 3.7 26.0 0.5
NE2 A:HIS73 3.8 46.7 0.5
CAP A:AKD600 4.0 21.6 0.5
CAP A:AKD600 4.1 32.0 0.5
O A:ILE62 4.1 34.5 1.0
CG1 A:ILE62 4.1 41.2 1.0
CAE A:AKD600 4.1 33.8 0.5
CB A:LEU53 4.1 24.8 1.0
CD1 B:LEU163 4.2 32.5 0.5
CD1 A:ILE64 4.2 35.9 1.0
N A:LEU53 4.3 25.7 1.0
CA A:ILE62 4.6 35.7 1.0
CAO A:AKD600 4.6 34.6 0.5
C A:ILE62 4.6 33.6 1.0
CG1 A:ILE64 4.6 32.2 1.0
ND1 A:HIS73 4.7 43.0 0.5
CA A:GLY52 4.7 26.6 1.0
NAL A:AKD600 4.7 25.1 0.5
CA A:LEU53 4.9 24.1 1.0
CZ3 A:TRP76 4.9 33.6 0.5
C A:GLY52 5.0 25.1 1.0
CD2 B:LEU163 5.0 33.5 0.5

Bromine binding site 4 out of 6 in 3juq

Go back to Bromine Binding Sites List in 3juq
Bromine binding site 4 out of 6 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm 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 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br500

b:34.7
occ:0.50
 BRAC B:AJD500 0.0 34.7 0.5
CAN B:AJD500 1.9 31.0 0.5
CAD B:AJD500 2.9 31.9 0.5
CAF B:AJD500 2.9 27.9 0.5
N B:ALA74 3.5 25.8 1.0
CB B:HIS73 3.6 29.9 1.0
O B:LEU70 3.7 22.0 1.0
C B:HIS73 3.7 26.1 1.0
CA B:ALA74 3.7 25.8 1.0
O B:HIS73 4.0 26.5 1.0
CD2 B:HIS73 4.0 43.6 1.0
CG B:HIS73 4.1 39.1 1.0
CB B:ALA74 4.2 25.8 1.0
CAE B:AJD500 4.2 28.6 0.5
CAP B:AJD500 4.2 27.3 0.5
NH2 B:ARG41 4.2 48.6 1.0
CA B:HIS73 4.3 27.9 1.0
CD1 B:ILE64 4.4 40.1 1.0
C B:LEU70 4.6 23.5 1.0
CD2 B:LEU70 4.6 26.4 1.0
O B:HOH181 4.7 36.2 1.0
CB B:SER77 4.7 27.5 0.5
CAO B:AJD500 4.7 23.1 0.5
OG B:SER77 4.8 31.4 0.5
CA B:LEU70 4.9 24.2 1.0
O B:HOH253 4.9 37.2 1.0
CB B:SER77 5.0 28.5 0.5

Bromine binding site 5 out of 6 in 3juq

Go back to Bromine Binding Sites List in 3juq
Bromine binding site 5 out of 6 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm 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 5 of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br600

b:37.7
occ:0.50
 BRAC B:AKD600 0.0 37.7 0.5
CAN B:AKD600 1.9 28.0 0.5
CAD B:AKD600 2.3 28.3 0.5
CAN B:AKD600 2.8 25.8 0.5
CAF B:AKD600 2.8 23.6 0.5
CAD B:AKD600 2.8 29.5 0.5
CAE B:AKD600 2.9 26.3 0.5
CG2 B:ILE62 3.1 36.9 1.0
CB B:ILE62 3.6 32.5 1.0
CAF B:AKD600 3.6 24.9 0.5
BRAC B:AKD600 3.7 40.0 0.5
CAO B:AKD600 3.7 27.3 0.5
CAP B:AKD600 4.0 25.7 0.5
O B:ILE62 4.1 27.9 1.0
NE2 B:HIS73 4.1 48.4 1.0
CAP B:AKD600 4.1 27.0 0.5
CB B:LEU53 4.1 27.2 1.0
CAE B:AKD600 4.1 29.6 0.5
CD1 B:ILE62 4.2 38.0 1.0
CD1 B:ILE64 4.2 40.1 1.0
N B:LEU53 4.4 25.6 1.0
CD1 A:LEU163 4.4 44.3 0.5
CG1 B:ILE62 4.5 34.7 1.0
CAO B:AKD600 4.6 28.7 0.5
C B:ILE62 4.7 27.4 1.0
CD2 B:HIS73 4.7 43.6 1.0
NAL B:AKD600 4.7 27.3 0.5
CA B:ILE62 4.8 31.7 1.0
CG1 B:ILE64 4.9 32.9 1.0
CA B:GLY52 4.9 25.8 1.0
CA B:LEU53 4.9 25.9 1.0
CZ3 B:TRP76 5.0 28.4 0.5

Bromine binding site 6 out of 6 in 3juq

Go back to Bromine Binding Sites List in 3juq
Bromine binding site 6 out of 6 in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm 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 6 of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 Cocrystallized with 2 Mm Racemic 5-Bromo-2-(Piperidin-3-Ylamino) Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br600

b:40.0
occ:0.50
 BRAC B:AKD600 0.0 40.0 0.5
CAN B:AKD600 1.9 25.8 0.5
CAD B:AKD600 2.1 29.5 0.5
CAE B:AKD600 2.7 29.6 0.5
CAF B:AKD600 2.8 24.9 0.5
CAN B:AKD600 2.8 28.0 0.5
CAD B:AKD600 2.9 28.3 0.5
O B:HOH240 3.5 32.9 1.0
CAO B:AKD600 3.6 28.7 0.5
CA B:GLY52 3.6 25.8 1.0
C B:GLY52 3.7 27.2 1.0
BRAC B:AKD600 3.7 37.7 0.5
CAF B:AKD600 3.7 23.6 0.5
CAD B:AJD500 3.8 31.9 0.5
CAE B:AJD500 3.8 28.6 0.5
N B:LEU53 3.8 25.6 1.0
CAP B:AKD600 4.0 27.0 0.5
O B:GLY52 4.0 26.4 1.0
CAP B:AKD600 4.1 25.7 0.5
CB B:LEU53 4.1 27.2 1.0
CAE B:AKD600 4.2 26.3 0.5
CAJ B:AKD600 4.3 32.3 0.5
CA B:LEU53 4.4 25.9 1.0
CAJ B:AJD500 4.4 25.9 0.5
CD1 B:ILE64 4.4 40.1 1.0
N B:GLY52 4.4 24.7 1.0
NAL B:AKD600 4.6 34.0 0.5
CAO B:AKD600 4.7 27.3 0.5
OE1 B:GLU140 4.7 31.5 1.0
NAK B:AJD500 4.8 23.1 0.5
CAQ B:AKD600 4.8 32.7 0.5
CAN B:AJD500 4.9 31.0 0.5
NAK B:AKD600 4.9 28.7 0.5
CAO B:AJD500 5.0 23.1 0.5

Reference:

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
Page generated: Wed Jul 10 19:49:38 2024

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