Bromine in PDB 4cxu: G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate

All present enzymatic activity of G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate:
3.1.6.1;

The structure of G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate, PDB code: 4cxu was solved by C.M.Miton, S.Jonas, M.F.Mohammed, G.Fischer, B.V.Loo, B.Kintses, M.Hyvonen, N.Tokuriki, F.Hollfelder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	93.99 / 2.03
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	188.374, 68.075, 89.550, 90.00, 93.73, 90.00
R / Rfree (%)	20.663 / 24.06

The structure of G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Bromine atom in the G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate (pdb code 4cxu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate, PDB code: 4cxu:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1529 b:72.9 occ:1.00 BR A:62Y1529 0.0 72.9 1.0 CAP A:62Y1529 2.0 53.5 1.0 CAO A:62Y1529 2.9 48.2 1.0 CAQ A:62Y1529 2.9 43.0 1.0 CE2 A:PHE331 3.6 43.2 1.0 CD2 A:LEU325 3.6 24.2 1.0 OE2 A:GLU321 3.7 18.1 1.0 CB A:ALA323 3.7 18.9 1.0 CZ A:PHE331 3.8 46.3 1.0 CAL A:62Y1529 4.2 44.8 1.0 CAN A:62Y1529 4.2 43.7 1.0 CZ2 A:TRP212 4.2 15.3 1.0 CD A:GLU321 4.6 17.0 1.0 CAM A:62Y1529 4.7 44.0 1.0 CD2 A:PHE331 4.7 45.1 1.0 NE1 A:TRP212 4.7 13.8 1.0 CE2 A:TRP212 4.8 13.7 1.0 OE1 A:GLU321 4.9 17.1 1.0

Bromine binding site 2 out of 2 in the G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1529 b:0.4 occ:1.00 BR B:62Y1529 0.0 0.4 1.0 CAP B:62Y1529 2.0 71.3 1.0 CAO B:62Y1529 2.8 61.7 1.0 CAQ B:62Y1529 2.9 58.7 1.0 CB B:ALA323 3.5 18.2 1.0 CD2 B:LEU325 4.0 23.8 1.0 CAN B:62Y1529 4.1 62.3 1.0 CE2 B:PHE328 4.2 77.9 1.0 CAL B:62Y1529 4.2 48.6 1.0 OE2 B:GLU321 4.2 18.2 1.0 CD2 B:PHE328 4.2 77.6 1.0 CAM B:62Y1529 4.7 58.5 1.0 CD B:GLU321 5.0 16.1 1.0 O B:HOH2235 5.0 22.6 1.0 CZ B:PHE328 5.0 80.3 1.0

C.M.Miton, S.Jonas, M.F.Mohammed, G.Fischer, B.V.Loo, B.Kintses, M.Hyvonen, N.Tokuriki, F.Hollfelder. G4 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, in Complex with 3-Br-Phenolphenylphosphonate To Be Published.