Chlorine 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
Bromine	(Br)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643, PDB code: 5tto:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl501 b:66.5 occ:1.00 CL1 A:7KK501 0.0 66.5 1.0 C17 A:7KK501 1.8 60.5 1.0 C16 A:7KK501 2.7 60.3 1.0 C12 A:7KK501 2.8 58.8 1.0 O11 A:7KK501 3.0 58.5 1.0 CG A:ARG288 3.2 50.9 1.0 OG A:SER289 3.3 53.9 1.0 CB A:ARG288 3.6 55.9 1.0 N A:SER289 3.6 45.8 1.0 O A:CYS285 3.7 57.5 1.0 C08 A:7KK501 3.8 58.4 1.0 C A:ARG288 3.9 55.1 1.0 C15 A:7KK501 4.0 66.6 1.0 C13 A:7KK501 4.0 59.9 1.0 CA A:SER289 4.0 55.4 1.0 CB A:SER289 4.3 51.8 1.0 CA A:ARG288 4.4 56.2 1.0 CA A:CYS285 4.4 60.7 0.1 CA A:CYS285 4.4 60.7 0.9 O A:ARG288 4.4 54.0 1.0 C09 A:7KK501 4.5 64.4 1.0 C A:CYS285 4.5 60.6 1.0 CD A:ARG288 4.5 54.6 1.0 C14 A:7KK501 4.5 60.6 1.0 C07 A:7KK501 4.5 65.2 1.0 O A:HOH666 4.6 68.8 1.0 NE A:ARG288 4.7 62.0 1.0 CB A:CYS285 4.7 58.9 0.1 CB A:CYS285 4.7 58.7 0.9 CG2 A:ILE326 4.8 40.9 1.0

Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 A:Cl501 b:64.0 occ:1.00 CL2 A:7KK501 0.0 64.0 1.0 C13 A:7KK501 1.8 59.9 1.0 C12 A:7KK501 2.7 58.8 1.0 C14 A:7KK501 2.8 60.6 1.0 O11 A:7KK501 3.0 58.5 1.0 C07 A:7KK501 3.2 65.2 1.0 CE A:MET364 3.3 52.5 1.0 C08 A:7KK501 3.3 58.4 1.0 CG1 A:VAL339 3.8 52.5 1.0 C17 A:7KK501 4.0 60.5 1.0 CG2 A:ILE341 4.0 56.5 1.0 CG2 A:VAL339 4.0 40.5 1.0 C15 A:7KK501 4.1 66.6 1.0 C04 A:7KK501 4.3 62.0 1.0 CD1 A:LEU330 4.4 47.5 1.0 C09 A:7KK501 4.4 64.4 1.0 O A:HOH638 4.5 59.1 1.0 C16 A:7KK501 4.5 60.3 1.0 CB A:VAL339 4.6 53.4 1.0 SG A:CYS285 4.7 67.8 1.0 CD2 A:LEU330 4.8 48.3 1.0 SD A:MET364 5.0 79.5 1.0 C03 A:7KK501 5.0 63.1 1.0

Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of Ppargamma in Complex with SR1643 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:63.0 occ:1.00 CL1 B:7KK501 0.0 63.0 1.0 C17 B:7KK501 1.8 59.4 1.0 C16 B:7KK501 2.7 56.5 1.0 C12 B:7KK501 2.8 52.4 1.0 O11 B:7KK501 3.0 57.1 1.0 CG B:ARG288 3.2 49.9 1.0 OG B:SER289 3.4 62.4 1.0 CB B:ARG288 3.7 52.8 1.0 N B:SER289 3.7 43.4 1.0 C08 B:7KK501 3.8 56.2 1.0 O B:CYS285 3.9 47.6 1.0 C B:ARG288 4.0 43.2 1.0 C15 B:7KK501 4.0 57.9 1.0 C13 B:7KK501 4.0 61.4 1.0 CA B:SER289 4.1 48.4 1.0 CB B:SER289 4.3 51.0 1.0 CA B:ARG288 4.4 44.3 1.0 C09 B:7KK501 4.5 54.0 1.0 C07 B:7KK501 4.5 51.7 1.0 O B:ARG288 4.5 45.0 1.0 C14 B:7KK501 4.5 58.4 1.0 CG2 B:ILE326 4.6 43.4 1.0 CD B:ARG288 4.6 42.9 1.0 CA B:CYS285 4.7 50.2 1.0 O B:HOH670 4.7 56.4 1.0 C B:CYS285 4.7 51.1 1.0 NE B:ARG288 4.9 58.3 1.0 O B:HOH669 4.9 68.6 1.0

Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure of Ppargamma in Complex with SR1643


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of Ppargamma in Complex with SR1643 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:59.0 occ:1.00 CL2 B:7KK501 0.0 59.0 1.0 C13 B:7KK501 1.8 61.4 1.0 C12 B:7KK501 2.8 52.4 1.0 C14 B:7KK501 2.8 58.4 1.0 O11 B:7KK501 3.0 57.1 1.0 C07 B:7KK501 3.2 51.7 1.0 C08 B:7KK501 3.3 56.2 1.0 CE B:MET364 3.3 68.6 1.0 CG1 B:VAL339 3.8 49.0 1.0 C17 B:7KK501 4.0 59.4 1.0 CG2 B:VAL339 4.0 49.0 1.0 C15 B:7KK501 4.1 57.9 1.0 SD B:MET364 4.3 64.8 1.0 C04 B:7KK501 4.3 54.4 1.0 CD1 B:LEU330 4.4 55.5 1.0 C09 B:7KK501 4.5 54.0 1.0 CB B:VAL339 4.5 55.6 1.0 CG2 B:ILE341 4.6 55.5 1.0 C16 B:7KK501 4.6 56.5 1.0 SG B:CYS285 4.7 60.2 1.0 CD2 B:LEU330 4.7 49.8 1.0 C03 B:7KK501 4.9 52.0 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