Chlorine in PDB 1nav: Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1

The structure of Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1, PDB code: 1nav was solved by L.Ye, Y.L.Li, K.Mellstrom, C.Mellin, L.G.Bladh, K.Koehler, N.Garg, A.M.Garcia Collazo, C.Litten, B.Husman, K.Persson, J.Ljunggren, G.Grover, P.G.Sleph, R.George, J.Malm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.75 / 2.50
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.319, 109.319, 134.652, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1 (pdb code 1nav). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1, PDB code: 1nav:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:47.4 occ:1.00 CL5 A:IH5600 0.0 47.4 1.0 C05 A:IH5600 1.7 42.2 1.0 C03 A:IH5600 2.7 44.1 1.0 C07 A:IH5600 2.7 40.9 1.0 O2 A:IH5600 2.9 38.9 1.0 C2 A:IH5600 3.5 39.2 1.0 O A:PHE218 3.7 46.3 1.0 CG1 A:ILE221 3.8 49.4 1.0 CD1 A:ILE222 3.8 44.6 1.0 C4 A:IH5600 4.0 38.3 1.0 CD1 A:ILE221 4.0 48.8 1.0 C01 A:IH5600 4.0 45.6 1.0 C09 A:IH5600 4.0 40.5 1.0 CD1 A:LEU276 4.2 45.1 1.0 CB A:ILE222 4.2 47.6 1.0 CA A:ILE222 4.2 48.5 1.0 CG1 A:ILE222 4.3 44.1 1.0 C12 A:IH5600 4.4 36.9 1.0 N A:ILE222 4.4 49.0 1.0 CB A:PHE218 4.5 42.5 1.0 C A:PHE218 4.5 45.4 1.0 C11 A:IH5600 4.6 42.3 1.0 C A:ILE221 4.6 50.8 1.0 O A:ILE221 4.6 52.4 1.0 CB A:LEU276 4.7 50.2 1.0 CA A:PHE218 4.7 44.1 1.0 CG A:LEU276 4.9 48.5 1.0 CE A:MET259 4.9 47.7 1.0 CD2 A:PHE218 4.9 42.5 1.0 CD2 A:LEU276 5.0 46.6 1.0

Chlorine binding site 2 out of 2 in the Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Thyroid Receptor Alpha in Complex with An Agonist Selective For Thyroid Receptor BETA1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:41.3 occ:1.00 CL6 A:IH5600 0.0 41.3 1.0 C09 A:IH5600 1.7 40.5 1.0 C11 A:IH5600 2.7 42.3 1.0 C07 A:IH5600 2.7 40.9 1.0 O2 A:IH5600 3.1 38.9 1.0 CD1 A:ILE299 3.5 28.4 1.0 C12 A:IH5600 3.7 36.9 1.0 C2 A:IH5600 3.7 39.2 1.0 CE A:MET256 3.9 30.6 1.0 C01 A:IH5600 4.0 45.6 1.0 C05 A:IH5600 4.0 42.2 1.0 CD1 A:LEU292 4.1 36.0 1.0 OG A:SER260 4.1 40.0 1.0 CB A:ALA263 4.2 39.9 1.0 CA A:SER260 4.4 35.9 1.0 CD2 A:LEU276 4.4 46.6 1.0 C03 A:IH5600 4.5 44.1 1.0 O A:MET259 4.5 37.0 1.0 CD2 A:LEU287 4.6 42.3 1.0 N A:SER260 4.7 35.8 1.0 SD A:MET256 4.7 30.5 1.0 C A:MET259 4.8 37.3 1.0 CB A:SER260 4.8 37.0 1.0 CG1 A:ILE299 4.9 32.5 1.0 C10 A:IH5600 5.0 38.7 1.0

L.Ye, Y.L.Li, K.Mellstrom, C.Mellin, L.G.Bladh, K.Koehler, N.Garg, A.M.Garcia Collazo, C.Litten, B.Husman, K.Persson, J.Ljunggren, G.Grover, P.G.Sleph, R.George, J.Malm. Thyroid Receptor Ligands. 1. Agonist Ligands Selective For the Thyroid Receptor BETA1. J.Med.Chem. V. 46 1580 2003.
ISSN: ISSN 0022-2623
PubMed: 12699376
DOI: 10.1021/JM021080F