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

The structure of Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Monosulfate Tetrabromo-Bisphenol A (Monotbbpa), PDB code: 3pba 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)	40.93 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.371, 61.564, 119.074, 90.00, 102.89, 90.00
R / Rfree (%)	18.8 / 25.5

The binding sites of Bromine atom in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Monosulfate Tetrabromo-Bisphenol A (Monotbbpa) (pdb code 3pba). 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 Monosulfate Tetrabromo-Bisphenol A (Monotbbpa), PDB code: 3pba:
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 Monosulfate Tetrabromo-Bisphenol A (Monotbbpa)


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 Monosulfate Tetrabromo-Bisphenol A (Monotbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:0.7 occ:1.00 BRAG A:ZXG1 0.0 0.7 1.0 CAP A:ZXG1 1.9 86.7 1.0 O A:HOH493 2.5 60.3 1.0 CAK A:ZXG1 2.8 81.3 1.0 CAT A:ZXG1 2.9 69.8 1.0 OAE A:ZXG1 3.1 74.8 1.0 O A:GLY284 4.0 50.9 1.0 C A:GLY284 4.1 53.4 1.0 CAU A:ZXG1 4.1 80.7 1.0 CAQ A:ZXG1 4.2 76.4 1.0 CA A:GLY284 4.4 52.1 1.0 N A:CYS285 4.6 54.1 1.0 CB A:ILE341 4.6 42.1 1.0 CAL A:ZXG1 4.7 54.6 1.0 CG2 A:ILE341 4.8 34.4 1.0 N A:SER342 4.9 47.8 1.0 CB A:ARG288 5.0 43.5 1.0

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


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 Monosulfate Tetrabromo-Bisphenol A (Monotbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:0.9 occ:1.00 BRAH A:ZXG1 0.0 0.9 1.0 CAQ A:ZXG1 1.9 76.4 1.0 O A:HOH492 2.5 58.4 1.0 O A:HOH483 2.6 52.4 1.0 CAT A:ZXG1 2.9 69.8 1.0 CAL A:ZXG1 2.9 54.6 1.0 OAE A:ZXG1 3.1 74.8 1.0 NE A:ARG288 3.6 66.3 1.0 N A:SER342 3.9 47.8 1.0 CA A:ILE341 3.9 32.0 1.0 N A:GLU343 3.9 44.0 1.0 O A:LEU340 4.0 35.9 1.0 CD1 A:LEU333 4.1 29.0 1.0 C A:ILE341 4.1 40.2 1.0 CAP A:ZXG1 4.2 86.7 1.0 CAU A:ZXG1 4.2 80.7 1.0 CD A:ARG288 4.2 55.1 1.0 CG A:ARG288 4.3 46.4 1.0 CZ A:ARG288 4.5 59.5 1.0 NH2 A:ARG288 4.5 78.6 1.0 CA A:GLU343 4.6 46.2 1.0 C A:LEU340 4.7 28.1 1.0 N A:ILE341 4.7 27.0 1.0 CAK A:ZXG1 4.7 81.3 1.0 CA A:SER342 4.8 46.4 1.0 C A:SER342 4.9 45.6 1.0 CB A:ILE341 5.0 42.1 1.0

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


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 Monosulfate Tetrabromo-Bisphenol A (Monotbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:0.8 occ:1.00 BRAI A:ZXG1 0.0 0.8 1.0 CAR A:ZXG1 1.9 89.1 1.0 OAC A:ZXG1 2.6 0.2 1.0 OAD A:ZXG1 2.7 79.5 1.0 CAM A:ZXG1 2.8 78.8 1.0 CAW A:ZXG1 3.0 74.0 1.0 SAY A:ZXG1 3.0 0.9 1.0 OAO A:ZXG1 3.4 81.8 1.0 SD A:MET364 3.4 68.7 1.0 CE1 A:PHE363 3.6 82.4 1.0 CD1 A:PHE363 3.7 69.3 1.0 CB A:CYS285 3.8 49.7 1.0 NZ A:LYS367 4.0 65.0 1.0 SG A:CYS285 4.1 71.5 1.0 CAV A:ZXG1 4.1 74.8 1.0 CAS A:ZXG1 4.2 73.0 1.0 OAF A:ZXG1 4.3 89.1 1.0 CE A:LYS367 4.4 59.1 1.0 NE2 A:HIS449 4.6 65.3 1.0 CE A:MET364 4.7 53.8 1.0 CAN A:ZXG1 4.7 77.2 1.0 CG A:MET364 4.8 61.0 1.0 CZ A:PHE363 4.9 63.0 1.0

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


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 Monosulfate Tetrabromo-Bisphenol A (Monotbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:0.7 occ:1.00 BRAJ A:ZXG1 0.0 0.7 1.0 CAS A:ZXG1 1.9 73.0 1.0 CAN A:ZXG1 2.8 77.2 1.0 CAW A:ZXG1 2.9 74.0 1.0 OAO A:ZXG1 3.0 81.8 1.0 OG A:SER289 3.4 53.5 1.0 CG2 A:ILE326 3.7 25.5 1.0 CA A:SER289 3.8 46.6 1.0 N A:SER289 3.8 41.8 1.0 CG A:ARG288 3.9 46.4 1.0 C A:ARG288 3.9 45.1 1.0 O A:ARG288 3.9 48.0 1.0 O A:HOH482 4.0 52.2 1.0 CAV A:ZXG1 4.1 74.8 1.0 CAR A:ZXG1 4.2 89.1 1.0 CB A:SER289 4.2 48.3 1.0 O A:CYS285 4.2 57.0 1.0 CB A:ARG288 4.3 43.5 1.0 SAY A:ZXG1 4.4 0.9 1.0 CB A:ALA292 4.6 34.1 1.0 CAM A:ZXG1 4.7 78.8 1.0 CD1 A:ILE326 4.8 40.8 1.0 CA A:ARG288 4.8 45.2 1.0 OAF A:ZXG1 4.9 89.1 1.0

A.Riu, A.Le Maire, M.Grimaldi, M.Audebert, A.Hillenweck, W.Bourguet, P.Balaguer, D.Zalko. Characterization of Novel Ligands of Er{Alpha}, Er{Beta}, and Ppar{Gamma}: the Case of Halogenated Bisphenol A and Their Conjugated Metabolites. Toxicol Sci V. 122 372 2011.
ISSN: ISSN 1096-0929
PubMed: 21622942
DOI: 10.1093/TOXSCI/KFR132