Bromine in PDB 5tto: X-Ray Crystal Structure of Ppargamma in Complex with SR1643

The structure of X-Ray Crystal Structure of Ppargamma in Complex with SR1643, PDB code: 5tto was solved by J.B.Bruning, R.L.Frkic, P.Griffin, T.Kamenecka, A.Abell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.50 / 2.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.110, 62.240, 118.880, 90.00, 102.20, 90.00
R / Rfree (%)	20.4 / 25.6

The structure of X-Ray Crystal Structure of Ppargamma in Complex with SR1643 also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Bromine atom in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643 (pdb code 5tto). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643, PDB code: 5tto:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of Ppargamma in Complex with SR1643 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:87.2 occ:1.00 BR1 A:7KK501 0.0 87.2 1.0 C27 A:7KK501 1.9 69.2 1.0 C28 A:7KK501 2.9 66.1 1.0 C26 A:7KK501 2.9 67.7 1.0 F32 A:7KK501 3.1 70.5 1.0 O A:ALA278 3.5 77.3 1.0 CG2 A:ILE281 3.6 65.6 1.0 CA A:PHE282 3.7 62.3 1.0 N A:PHE282 3.7 67.3 1.0 CB A:PHE282 3.7 69.1 1.0 CD1 A:PHE360 4.0 71.4 1.0 CB A:PHE360 4.0 65.6 1.0 CD2 A:PHE282 4.0 67.3 1.0 CD2 A:LEU356 4.1 74.5 1.0 CB A:ILE281 4.2 65.8 1.0 C29 A:7KK501 4.2 65.8 1.0 C25 A:7KK501 4.2 65.8 1.0 C A:ILE281 4.3 67.8 1.0 O A:PHE360 4.3 78.3 1.0 CG A:PHE282 4.4 72.0 1.0 CG A:PHE360 4.4 72.2 1.0 C A:ALA278 4.5 77.0 1.0 CA A:PHE360 4.7 67.3 1.0 C22 A:7KK501 4.7 67.8 1.0 O A:ILE281 4.8 65.0 1.0 C A:PHE360 4.8 76.0 1.0 CD2 A:PHE363 4.8 71.8 1.0 CA A:ILE281 4.8 63.6 1.0 CA A:ALA278 4.9 72.0 1.0 SG A:CYS285 5.0 67.8 1.0

Bromine binding site 2 out of 2 in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Crystal Structure of Ppargamma in Complex with SR1643 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:82.9 occ:1.00 BR1 B:7KK501 0.0 82.9 1.0 C27 B:7KK501 1.9 73.2 1.0 C28 B:7KK501 2.9 68.0 1.0 C26 B:7KK501 2.9 61.4 1.0 F32 B:7KK501 3.1 72.3 1.0 O B:ALA278 3.6 69.0 1.0 N B:PHE282 3.6 50.8 1.0 CA B:PHE282 3.7 62.1 1.0 CB B:PHE282 3.7 64.7 1.0 CD1 B:PHE360 3.8 74.2 1.0 CB B:PHE360 4.0 76.6 1.0 O B:PHE360 4.1 78.4 1.0 CG2 B:ILE281 4.2 53.5 1.0 C29 B:7KK501 4.2 65.2 1.0 CD1 B:LEU356 4.2 78.0 1.0 C25 B:7KK501 4.2 58.0 1.0 C B:ILE281 4.2 56.2 1.0 CB B:ILE281 4.3 63.9 1.0 CD1 B:PHE282 4.3 68.4 1.0 CG B:PHE360 4.4 80.2 1.0 CG B:PHE282 4.6 67.3 1.0 CA B:PHE360 4.6 79.3 1.0 CD2 B:PHE363 4.6 65.3 1.0 C B:ALA278 4.7 74.2 1.0 C B:PHE360 4.7 79.9 1.0 C22 B:7KK501 4.7 62.1 1.0 O B:ILE281 4.7 57.6 1.0 CE1 B:PHE360 4.8 76.4 1.0 CA B:ILE281 4.9 66.7 1.0 SG B:CYS285 5.0 60.2 1.0

R.L.Frkic, Y.He, B.B.Rodriguez, M.R.Chang, D.Kuruvilla, A.Ciesla, A.D.Abell, T.M.Kamenecka, P.R.Griffin, J.B.Bruning. Structure-Activity Relationship of 2,4-Dichloro-N-(3,5-Dichloro-4-(Quinolin-3-Yloxy)Phenyl) Benzenesulfonamide (INT131) Analogs For Ppar Gamma-Targeted Antidiabetics. J. Med. Chem. V. 60 4584 2017.
ISSN: ISSN 1520-4804
PubMed: 28485590
DOI: 10.1021/ACS.JMEDCHEM.6B01727