Chlorine in PDB 3osi: Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa)

The structure of Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa), PDB code: 3osi 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)	44.67 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.934, 61.742, 118.644, 90.00, 102.79, 90.00
R / Rfree (%)	17.2 / 25.3

The binding sites of Chlorine atom in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa) (pdb code 3osi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa), PDB code: 3osi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:69.4 occ:0.94 CLAE A:XDH1 0.0 69.4 0.9 CAO A:XDH1 1.7 68.2 0.9 CAM A:XDH1 2.7 62.2 0.9 CAI A:XDH1 2.7 65.8 0.9 OAC A:XDH1 2.9 51.7 0.9 N A:SER289 3.6 36.4 1.0 CA A:SER289 3.7 40.9 1.0 C A:ARG288 3.8 57.4 1.0 O A:HOH42 3.9 40.5 1.0 O A:ARG288 3.9 54.4 1.0 OG A:SER289 4.0 63.4 1.0 CAP A:XDH1 4.0 64.1 0.9 CG2 A:ILE326 4.0 19.3 1.0 CB A:ARG288 4.0 56.6 1.0 CAS A:XDH1 4.0 63.5 0.9 CB A:ALA292 4.1 19.0 1.0 CD A:ARG288 4.2 62.2 1.0 CG A:ARG288 4.4 55.1 1.0 CB A:SER289 4.4 52.6 1.0 O A:CYS285 4.4 48.3 1.0 CAJ A:XDH1 4.5 62.8 0.9 CA A:ARG288 4.5 56.1 1.0 CD1 A:ILE326 4.9 30.6 1.0 C A:SER289 4.9 39.2 1.0 CG1 A:ILE326 4.9 29.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:55.6 occ:0.94 CLAF A:XDH1 0.0 55.6 0.9 CAP A:XDH1 1.7 64.1 0.9 CAM A:XDH1 2.7 62.2 0.9 CAJ A:XDH1 2.7 62.8 0.9 OAC A:XDH1 2.9 51.7 0.9 CB A:CYS285 3.7 58.6 1.0 SD A:MET364 3.7 58.7 1.0 CAO A:XDH1 4.0 68.2 0.9 CAS A:XDH1 4.0 63.5 0.9 CE1 A:PHE363 4.3 69.6 1.0 SG A:CYS285 4.4 90.3 1.0 CE A:MET364 4.4 35.5 1.0 CAI A:XDH1 4.5 65.8 0.9 CD2 A:LEU330 4.7 20.2 1.0 O A:CYS285 4.7 48.3 1.0 CA A:CYS285 4.7 58.0 1.0 CD1 A:PHE363 4.7 72.1 1.0 C A:CYS285 4.8 52.4 1.0 NE2 A:GLN286 4.9 92.2 1.0 CE2 A:TYR327 5.0 30.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:73.4 occ:0.94 CLAG A:XDH1 0.0 73.4 0.9 CAQ A:XDH1 1.7 38.7 0.9 CAK A:XDH1 2.7 41.5 0.9 CAN A:XDH1 2.7 36.3 0.9 OAD A:XDH1 3.0 32.7 0.9 O A:GLY284 3.9 66.1 1.0 CAT A:XDH1 4.0 43.7 0.9 CAR A:XDH1 4.0 34.5 0.9 C A:GLY284 4.2 54.3 1.0 CG A:ARG288 4.2 55.1 1.0 N A:SER342 4.3 42.9 1.0 CB A:ARG288 4.4 56.6 1.0 CAL A:XDH1 4.5 28.7 0.9 CB A:ILE341 4.6 49.2 1.0 CA A:GLY284 4.7 41.9 1.0 N A:CYS285 4.7 55.5 1.0 CA A:SER342 4.9 45.0 1.0 CG2 A:ILE341 4.9 56.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Ppargamma Ligand Binding Domain in Complex with Tetrachloro-Bisphenol A (Tcbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:75.7 occ:0.94 CLAH A:XDH1 0.0 75.7 0.9 CAR A:XDH1 1.7 34.5 0.9 CAN A:XDH1 2.7 36.3 0.9 CAL A:XDH1 2.8 28.7 0.9 OAD A:XDH1 2.9 32.7 0.9 N A:GLU343 3.4 29.3 1.0 CA A:GLU343 3.8 31.0 1.0 NE A:ARG288 4.0 45.1 1.0 CAQ A:XDH1 4.0 38.7 0.9 CAT A:XDH1 4.0 43.7 0.9 N A:SER342 4.1 42.9 1.0 C A:ILE341 4.1 39.9 1.0 CA A:ILE341 4.1 37.5 1.0 CD1 A:LEU333 4.2 20.5 1.0 CD2 A:LEU228 4.3 50.6 1.0 CG A:ARG288 4.4 55.1 1.0 O A:LEU340 4.4 43.6 1.0 C A:SER342 4.5 40.4 1.0 CAK A:XDH1 4.5 41.5 0.9 N A:GLY344 4.6 48.3 1.0 C A:GLU343 4.6 46.5 1.0 NH2 A:ARG288 4.6 68.8 1.0 O A:ILE341 4.7 31.0 1.0 CA A:SER342 4.7 45.0 1.0 CD A:ARG288 4.8 62.2 1.0 CZ A:ARG288 4.8 58.3 1.0 N A:ILE341 4.9 37.8 1.0 CB A:GLU343 4.9 25.5 1.0 C A:LEU340 4.9 39.5 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