Iodine in PDB 6tsg: Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac

The structure of Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac, PDB code: 6tsg was solved by A.Chaikuad, L.Gellrich, C.H.Arrowsmith, A.M.Edwards, C.Bountra, D.Merk, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.62 / 2.98
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.678, 61.678, 166.487, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 29.2

The binding sites of Iodine atom in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac (pdb code 6tsg). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac, PDB code: 6tsg:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:0.0 occ:1.00 I3 A:T4A501 0.0 0.0 1.0 C3 A:T4A501 2.1 0.5 1.0 C2 A:T4A501 3.0 0.3 1.0 C4 A:T4A501 3.1 0.8 1.0 O4 A:T4A501 3.3 0.8 1.0 C6' A:T4A501 3.7 0.8 1.0 C1' A:T4A501 3.8 0.3 1.0 SG A:CYS285 3.9 95.7 1.0 CE A:MET364 4.0 92.1 1.0 CG1 A:VAL339 4.0 64.8 1.0 SD A:MET364 4.2 0.3 1.0 C1 A:T4A501 4.4 0.9 1.0 C5 A:T4A501 4.4 0.0 1.0 CG2 A:ILE341 4.5 76.2 1.0 CG2 A:VAL339 4.7 63.0 1.0 CE A:MET348 4.8 0.6 1.0 C5' A:T4A501 4.8 0.1 1.0 CG A:MET364 4.9 98.2 1.0 C6 A:T4A501 4.9 0.9 1.0 CB A:VAL339 5.0 62.4 1.0

Iodine binding site 2 out of 4 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:0.6 occ:1.00 I5 A:T4A501 0.0 0.6 1.0 C5 A:T4A501 2.1 0.0 1.0 C6 A:T4A501 3.0 0.9 1.0 C4 A:T4A501 3.1 0.8 1.0 O4 A:T4A501 3.3 0.8 1.0 C1' A:T4A501 3.6 0.3 1.0 CG A:ARG288 3.6 0.7 1.0 O A:HOH604 3.9 62.9 1.0 C2' A:T4A501 3.9 0.7 1.0 CB A:ARG288 4.2 0.5 1.0 CD1 A:LEU330 4.3 70.4 1.0 N A:SER289 4.3 0.1 1.0 C6' A:T4A501 4.3 0.8 1.0 C A:ARG288 4.3 0.0 1.0 C1 A:T4A501 4.3 0.9 1.0 C3 A:T4A501 4.4 0.5 1.0 CA A:SER289 4.4 0.6 1.0 CG2 A:ILE326 4.5 82.7 1.0 O A:ARG288 4.5 0.9 1.0 OG A:SER289 4.6 0.9 1.0 O A:CYS285 4.6 0.9 1.0 CD A:ARG288 4.8 0.3 1.0 CB A:ALA292 4.8 0.7 1.0 NE A:ARG288 4.8 0.0 1.0 C3' A:T4A501 4.9 0.9 1.0 C2 A:T4A501 4.9 0.3 1.0 CA A:ARG288 4.9 0.6 1.0

Iodine binding site 3 out of 4 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:0.1 occ:1.00 I5' A:T4A501 0.0 0.1 1.0 C5' A:T4A501 2.1 0.1 1.0 C6' A:T4A501 3.0 0.8 1.0 C4' A:T4A501 3.0 0.3 1.0 O4' A:T4A501 3.2 0.9 1.0 O A:GLY284 4.2 0.6 1.0 C A:GLY284 4.3 0.6 1.0 C1' A:T4A501 4.3 0.3 1.0 CA A:CYS285 4.3 0.6 1.0 N A:CYS285 4.3 0.5 1.0 C3' A:T4A501 4.3 0.9 1.0 CB A:ILE341 4.4 78.4 1.0 CB A:ARG288 4.4 0.5 1.0 CG2 A:ILE341 4.5 76.2 1.0 SG A:CYS285 4.5 95.7 1.0 C2' A:T4A501 4.9 0.7 1.0 N A:SER342 4.9 89.1 1.0 CG A:ARG288 5.0 0.7 1.0

Iodine binding site 4 out of 4 in the Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (Pparg) in Complex with Tetrac within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:0.1 occ:1.00 I3' A:T4A501 0.0 0.1 1.0 C3' A:T4A501 2.1 0.9 1.0 C2' A:T4A501 3.0 0.7 1.0 C4' A:T4A501 3.1 0.3 1.0 O4' A:T4A501 3.2 0.9 1.0 N A:GLU343 3.6 97.4 1.0 NE A:ARG288 3.8 0.0 1.0 N A:SER342 3.8 89.1 1.0 CA A:ILE341 4.1 77.8 1.0 C A:ILE341 4.1 82.7 1.0 CA A:GLU343 4.2 0.1 1.0 CD1 A:LEU333 4.2 69.4 1.0 CZ A:ARG288 4.2 0.9 1.0 NH2 A:ARG288 4.3 0.8 1.0 CD A:ARG288 4.3 0.3 1.0 C1' A:T4A501 4.3 0.3 1.0 C5' A:T4A501 4.4 0.1 1.0 CG A:ARG288 4.4 0.7 1.0 CA A:SER342 4.5 93.9 1.0 O A:LEU340 4.5 65.5 1.0 C A:SER342 4.5 94.5 1.0 CG A:GLU343 4.7 0.8 1.0 N A:ILE341 4.9 75.2 1.0 CD2 A:LEU228 4.9 0.7 1.0 C6' A:T4A501 4.9 0.8 1.0 O A:ILE341 4.9 81.2 1.0 NH1 A:ARG288 5.0 0.8 1.0

L.Gellrich, P.Heitel, J.Heering, W.Kilu, J.Pollinger, T.Goebel, A.Kahnt, S.Arifi, W.Pogoda, A.Paulke, D.Steinhilber, E.Proschak, M.Wurglics, M.Schubert-Zsilavecz, A.Chaikuad, S.Knapp, I.Bischoff, R.Furst, D.Merk. L-Thyroxin and the Nonclassical Thyroid Hormone Tetrac Are Potent Activators of Ppar Gamma. J.Med.Chem. V. 63 6727 2020.
ISSN: ISSN 0022-2623
PubMed: 32356658
DOI: 10.1021/ACS.JMEDCHEM.9B02150