Bromine in PDB 1r6g: Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound

The structure of Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound, PDB code: 1r6g was solved by J.J.Hangeland, T.Dejneka, T.J.Friends, P.Devasthale, K.Mellstrom, J.Sandberg, M.Grynfarb, A.M.Doweyko, J.S.Sack, H.Einspahr, M.Farnegardh, B.Husman, J.Ljunggren, K.Koehler, C.Sheppard, J.Malm, D.E.Ryono, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.556, 68.556, 129.170, 90.00, 90.00, 120.00
R / Rfree (%)	26.1 / 34.7

The binding sites of Bromine atom in the Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound (pdb code 1r6g). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound, PDB code: 1r6g:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br500 b:84.4 occ:1.00 BR2 A:442500 0.0 84.4 1.0 C3 A:442500 1.9 83.5 1.0 C2 A:442500 2.8 84.2 1.0 C4 A:442500 2.9 83.0 1.0 O4 A:442500 3.0 82.7 1.0 C11 A:442500 3.6 80.9 1.0 C16 A:442500 3.7 81.2 1.0 CD1 A:ILE353 3.7 68.9 1.0 CD2 A:LEU330 4.1 73.5 1.0 CB A:ALA317 4.2 73.4 1.0 C1 A:442500 4.2 85.5 1.0 C5 A:442500 4.2 83.3 1.0 CE A:MET310 4.3 74.1 1.0 O A:MET313 4.4 72.4 1.0 CA A:SER314 4.4 71.7 1.0 CG2 A:ILE353 4.6 70.1 1.0 CG1 A:ILE353 4.6 69.9 1.0 C6 A:442500 4.7 84.9 1.0 C12 A:442500 4.8 79.1 1.0 C A:MET313 4.8 72.1 1.0 N A:SER314 4.8 72.2 1.0 C15 A:442500 4.8 79.3 1.0 CD2 A:LEU341 4.9 70.7 1.0 CD1 A:LEU341 4.9 73.3 1.0 OG A:SER314 5.0 71.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with A Beta Selective Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br500 b:88.5 occ:1.00 BR1 A:442500 0.0 88.5 1.0 C1 A:442500 1.9 85.5 1.0 C6 A:442500 2.9 84.9 1.0 C2 A:442500 2.9 84.2 1.0 O4 A:442500 3.1 82.7 1.0 C11 A:442500 3.5 80.9 1.0 O A:PHE272 3.8 77.0 1.0 CG1 A:ILE276 3.9 75.9 1.0 CA A:ILE276 3.9 75.2 1.0 CB A:ILE276 3.9 75.2 1.0 CG1 A:ILE275 4.0 74.0 1.0 C12 A:442500 4.0 79.1 1.0 CD1 A:ILE275 4.1 73.3 1.0 C16 A:442500 4.1 81.2 1.0 C5 A:442500 4.2 83.3 1.0 C3 A:442500 4.2 83.5 1.0 N A:ILE276 4.3 75.1 1.0 C A:ILE275 4.4 74.8 1.0 CD1 A:LEU330 4.5 74.9 1.0 O A:ILE275 4.5 74.4 1.0 CD1 A:ILE276 4.5 77.2 1.0 CB A:LEU330 4.6 75.0 1.0 C4 A:442500 4.7 83.0 1.0 CB A:ALA279 4.7 74.9 1.0 C A:PHE272 4.9 77.0 1.0 CB A:ILE275 5.0 74.8 1.0 C13 A:442500 5.0 78.6 1.0 CG A:LEU330 5.0 74.7 1.0

J.J.Hangeland, A.M.Doweyko, T.Dejneka, T.J.Friends, P.Devasthale, K.Mellstrom, J.Sandberg, M.Grynfarb, J.S.Sack, H.Einspahr, M.Farnegardh, B.Husman, J.Ljunggren, K.Koehler, C.Sheppard, J.Malm, D.E.Ryono. Thyroid Receptor Ligands. Part 2: Thyromimetics with Improved Selectivity For the Thyroid Hormone Receptor Beta. Bioorg.Med.Chem.Lett. V. 14 3549 2004.
ISSN: ISSN 0960-894X
PubMed: 15177471
DOI: 10.1016/J.BMCL.2004.04.032