Bromine in PDB 3osw: Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa)

The structure of Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa), PDB code: 3osw was solved by A.Le Maire, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.40 / 2.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.089, 61.693, 118.458, 90.00, 102.75, 90.00
R / Rfree (%)	19.3 / 25.1

The binding sites of Bromine atom in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa) (pdb code 3osw). 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 Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa), PDB code: 3osw:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa)


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 Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:70.5 occ:0.58 BRAE A:XDI1 0.0 70.5 0.6 CAO A:XDI1 2.0 64.0 1.0 CAM A:XDI1 2.9 54.7 1.0 CAI A:XDI1 3.0 54.2 1.0 OAC A:XDI1 3.1 54.6 1.0 O A:HOH22 3.5 49.6 1.0 SD A:MET364 3.5 53.6 1.0 CB A:CYS285 3.9 57.4 1.0 CAP A:XDI1 4.2 59.8 1.0 CE A:LYS367 4.2 42.8 1.0 CD1 A:PHE363 4.3 64.8 1.0 CAS A:XDI1 4.3 59.0 1.0 CE1 A:PHE363 4.4 60.7 1.0 CE A:MET364 4.5 44.0 1.0 SG A:CYS285 4.5 76.3 1.0 CE2 A:TYR327 4.7 39.8 1.0 CAJ A:XDI1 4.8 59.5 1.0 NE2 A:HIS449 4.8 58.3 1.0 O A:CYS285 4.9 50.9 1.0 NZ A:LYS367 4.9 46.3 1.0 CA A:CYS285 5.0 55.9 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa)


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 Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:48.6 occ:0.36 BRAF A:XDI1 0.0 48.6 0.4 CAP A:XDI1 1.9 59.8 1.0 CAM A:XDI1 2.9 54.7 1.0 CAJ A:XDI1 2.9 59.5 1.0 OAC A:XDI1 3.0 54.6 1.0 CG A:ARG288 3.3 57.4 1.0 N A:SER289 3.4 51.7 1.0 CA A:SER289 3.5 51.6 1.0 C A:ARG288 3.5 53.9 1.0 O A:ARG288 3.6 51.5 1.0 OG A:SER289 3.8 54.7 1.0 CB A:ALA292 4.1 35.7 1.0 CB A:ARG288 4.1 55.8 1.0 CG2 A:ILE326 4.1 32.8 1.0 O A:CYS285 4.1 50.9 1.0 NE A:ARG288 4.2 64.0 1.0 CAO A:XDI1 4.2 64.0 1.0 CB A:SER289 4.2 51.2 1.0 CAS A:XDI1 4.2 59.0 1.0 CD A:ARG288 4.3 61.4 1.0 CA A:ARG288 4.4 56.8 1.0 C A:SER289 4.7 48.7 1.0 CAI A:XDI1 4.7 54.2 1.0 CD1 A:ILE326 4.8 37.4 1.0 O A:SER289 4.9 42.2 1.0 CG1 A:ILE326 5.0 34.0 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa)


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 Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:68.8 occ:0.56 BRAG A:XDI1 0.0 68.8 0.6 CAQ A:XDI1 1.9 55.6 1.0 O A:HOH40 2.8 54.0 1.0 CAN A:XDI1 2.9 56.9 1.0 CAK A:XDI1 2.9 59.2 1.0 OAD A:XDI1 3.0 56.7 1.0 CAR A:XDI1 4.2 56.8 1.0 CAT A:XDI1 4.2 56.6 1.0 N A:SER342 4.2 49.0 1.0 CB A:ARG288 4.3 55.8 1.0 O A:GLY284 4.3 57.3 1.0 C A:GLY284 4.6 54.5 1.0 CB A:ILE341 4.7 46.6 1.0 CAL A:XDI1 4.7 47.9 1.0 CA A:SER342 4.7 44.2 1.0 CG A:ARG288 4.8 57.4 1.0 CA A:GLY284 4.9 51.2 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa)


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 Ppargamma Ligand Binding Domain in Complex with Tetrabromo-Bisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:68.8 occ:0.40 BRAH A:XDI1 0.0 68.8 0.4 CAR A:XDI1 2.0 56.8 1.0 CAN A:XDI1 2.9 56.9 1.0 CAL A:XDI1 3.0 47.9 1.0 OAD A:XDI1 3.1 56.7 1.0 N A:GLU343 3.5 43.5 1.0 CD2 A:LEU333 3.8 34.3 1.0 CA A:GLU343 3.9 40.0 1.0 NE A:ARG288 4.0 64.0 1.0 CD2 A:LEU228 4.1 35.0 1.0 N A:SER342 4.1 49.0 1.0 CAQ A:XDI1 4.2 55.6 1.0 C A:ILE341 4.2 44.2 1.0 CA A:ILE341 4.3 41.7 1.0 CAT A:XDI1 4.3 56.6 1.0 O A:LEU340 4.3 48.0 1.0 CD A:ARG288 4.4 61.4 1.0 CZ A:ARG288 4.6 65.1 1.0 C A:SER342 4.6 42.9 1.0 N A:GLY344 4.6 41.7 1.0 O A:ILE341 4.7 39.3 1.0 C A:GLU343 4.7 39.8 1.0 CAK A:XDI1 4.7 59.2 1.0 CA A:SER342 4.8 44.2 1.0 NH2 A:ARG288 4.8 65.4 1.0 CG A:ARG288 4.9 57.4 1.0 C A:LEU340 4.9 40.6 1.0 CG A:LEU333 4.9 36.4 1.0 N A:ILE341 5.0 38.8 1.0

A.Riu, M.Grimaldi, A.Le Maire, G.Bey, K.Phillips, A.Boulahtouf, E.Perdu, D.Zalko, W.Bourguet, P.Balaguer. Peroxisome Proliferator-Activated Receptor Gamma Is A Target For Halogenated Analogs of Bisphenol A. Environ.Health Perspect. V. 119 1227 2011.
ISSN: ISSN 0091-6765
PubMed: 21561829
DOI: 10.1289/EHP.1003328