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

Protein crystallography data

The structure of Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with (R)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid, PDB code: 3juo 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) 19.67 / 2.20
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.600, 64.600, 160.890, 90.00, 90.00, 120.00
R / Rfree (%) 18 / 22.3

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Phza/B From Burkholderia Cepacia R18194 in Complex with (R)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid (pdb code 3juo). 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 (R)-5-Bromo-2-(Piperidin-3-Ylamino)Benzoic Acid, PDB code: 3juo:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 3juo

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

b:75.4
occ:1.00
BRAC A:AJD500 0.0 75.4 1.0
CAN A:AJD500 2.0 58.5 1.0
CAF A:AJD500 2.9 49.8 1.0
CAD A:AJD500 3.0 55.5 1.0
CD2 A:HIS73 3.4 59.7 1.0
O A:LEU70 3.5 32.9 1.0
N A:ALA74 3.5 41.9 1.0
C A:HIS73 3.7 43.4 1.0
CA A:ALA74 3.8 41.3 1.0
CB A:ALA74 4.0 39.5 1.0
O A:HIS73 4.0 42.2 1.0
NH2 A:ARG41 4.0 63.1 1.0
CB A:HIS73 4.1 46.4 1.0
CG A:HIS73 4.1 53.8 1.0
O A:HOH204 4.2 41.4 1.0
CAP A:AJD500 4.2 46.6 1.0
CAE A:AJD500 4.3 49.6 1.0
CA A:HIS73 4.4 44.9 1.0
C A:LEU70 4.5 36.4 1.0
CD2 A:LEU70 4.5 35.8 1.0
NE2 A:HIS73 4.6 62.5 1.0
O A:HOH193 4.6 51.2 1.0
CD1 A:ILE64 4.7 47.1 1.0
CA A:LEU70 4.7 36.4 1.0
CAO A:AJD500 4.8 45.4 1.0
CB A:SER77 4.9 44.2 1.0

Bromine binding site 2 out of 2 in 3juo

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

b:80.6
occ:1.00
BRAC B:AJD500 0.0 80.6 1.0
CAN B:AJD500 2.0 68.9 1.0
CAF B:AJD500 2.9 63.3 1.0
CAD B:AJD500 3.0 65.4 1.0
CD2 B:HIS73 3.0 50.5 1.0
N B:ALA74 3.5 37.8 1.0
O B:LEU70 3.6 32.1 1.0
CG B:HIS73 3.8 47.2 1.0
CA B:ALA74 3.8 37.1 1.0
C B:HIS73 3.9 39.8 1.0
O B:HOH169 3.9 42.9 1.0
CB B:HIS73 4.0 42.3 1.0
NH2 B:ARG41 4.0 62.8 1.0
NE2 B:HIS73 4.1 53.0 1.0
O B:HIS73 4.2 39.1 1.0
CD2 B:LEU70 4.2 37.0 1.0
CB B:ALA74 4.2 37.2 1.0
CAP B:AJD500 4.2 58.7 1.0
CAE B:AJD500 4.3 62.9 1.0
CA B:HIS73 4.6 41.2 1.0
C B:LEU70 4.6 33.9 1.0
CD1 B:ILE64 4.8 46.8 1.0
CAO B:AJD500 4.8 58.0 1.0
CA B:LEU70 4.8 34.7 1.0
CB B:SER77 5.0 40.6 1.0

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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