Chlorine in PDB 4xum: Ppargamma Ligand Binding Domain in Complex with Indomethacin

The structure of Ppargamma Ligand Binding Domain in Complex with Indomethacin, PDB code: 4xum was solved by A.C.Puhl, P.Webb, I.Polikarpov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.34 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.040, 62.140, 118.540, 90.00, 102.13, 90.00
R / Rfree (%)	18.8 / 24

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

Chlorine binding site 1 out of 3 in the Ppargamma Ligand Binding Domain in Complex with Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ppargamma Ligand Binding Domain in Complex with Indomethacin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.2 occ:1.00 CL A:IMN501 0.0 0.2 1.0 C13 A:IMN501 1.8 0.0 1.0 C14 A:IMN501 2.7 0.0 1.0 C12 A:IMN501 2.7 0.4 1.0 O A:PHE360 3.0 88.9 1.0 CD1 A:LEU356 3.5 72.6 1.0 C A:PHE360 4.0 88.6 1.0 CG A:MET364 4.0 72.6 1.0 C15 A:IMN501 4.0 0.8 1.0 C11 A:IMN501 4.0 0.9 1.0 CD2 A:LEU353 4.2 58.8 1.0 CB A:PHE363 4.2 70.4 1.0 CB A:PHE360 4.5 79.6 1.0 CG2 A:ILE281 4.5 69.6 1.0 C10 A:IMN501 4.5 0.2 1.0 CA A:PHE360 4.6 85.3 1.0 O A:LEU353 4.7 65.3 1.0 CG A:LEU356 4.7 76.1 1.0 N A:MET364 4.9 70.9 1.0 CB A:MET364 5.0 64.5 1.0 N A:GLY361 5.0 89.8 1.0 CB A:LEU353 5.0 58.8 1.0

Chlorine binding site 2 out of 3 in the Ppargamma Ligand Binding Domain in Complex with Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ppargamma Ligand Binding Domain in Complex with Indomethacin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:0.1 occ:1.00 CL A:IMN502 0.0 0.1 1.0 C13 A:IMN502 1.8 0.2 1.0 C12 A:IMN502 2.7 0.4 1.0 C14 A:IMN502 2.8 0.4 1.0 CG A:GLU259 3.4 0.9 1.0 CD A:GLU259 3.4 0.4 0.5 OE2 A:GLU259 3.7 0.5 0.5 OE1 A:GLU259 3.8 0.2 0.5 C11 A:IMN502 4.0 0.6 1.0 C15 A:IMN502 4.1 1.0 1.0 CZ A:ARG280 4.4 0.9 1.0 NH2 A:ARG280 4.4 0.2 1.0 C10 A:IMN502 4.5 0.3 1.0 CB A:GLU259 4.6 0.0 1.0 NE A:ARG280 4.6 0.6 1.0 CD2 A:LEU255 4.7 84.2 1.0 NH1 A:ARG280 4.8 0.2 1.0

Chlorine binding site 3 out of 3 in the Ppargamma Ligand Binding Domain in Complex with Indomethacin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ppargamma Ligand Binding Domain in Complex with Indomethacin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.2 occ:1.00 CL B:IMN501 0.0 0.2 1.0 C13 B:IMN501 1.8 100.0 1.0 C14 B:IMN501 2.7 93.5 1.0 C12 B:IMN501 2.8 0.7 1.0 CE B:MET348 3.8 1.0 1.0 C15 B:IMN501 4.0 96.2 1.0 CG2 B:ILE281 4.1 75.8 1.0 C11 B:IMN501 4.1 0.5 1.0 O B:ILE281 4.2 77.0 1.0 CA B:ILE281 4.4 76.7 1.0 SD B:MET348 4.5 99.8 1.0 C10 B:IMN501 4.5 0.3 1.0 CD1 B:ILE341 4.6 75.9 1.0 CB B:ILE281 4.7 78.0 1.0 CE1 B:HIS266 4.8 95.5 1.0 C B:ILE281 4.8 82.4 1.0 CA B:GLY284 4.8 73.3 1.0 CG1 B:ILE281 4.8 85.2 1.0 NE2 B:HIS266 4.9 95.8 1.0

A.C.Puhl, F.A.Milton, A.Cvoro, D.H.Sieglaff, J.C.Campos, A.Bernardes, C.S.Filgueira, J.L.Lindemann, T.Deng, F.A.Neves, I.Polikarpov, P.Webb. Mechanisms of Peroxisome Proliferator Activated Receptor Gamma Regulation By Non-Steroidal Anti-Inflammatory Drugs. Nucl Recept Signal V. 13 E004 2015.
ISSN: ISSN 1550-7629
PubMed: 26445566
DOI: 10.1621/NRS.13004