Bromine in PDB 2j4a: Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084

The structure of Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084, PDB code: 2j4a was solved by M.Farnegardh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	77.212, 107.422, 67.208, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 27.3

The binding sites of Bromine atom in the Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084 (pdb code 2j4a). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084, PDB code: 2j4a:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1461 b:32.1 occ:1.00 BR1 A:OEF1461 0.0 32.1 1.0 C5 A:OEF1461 1.9 29.3 1.0 C3 A:OEF1461 2.9 27.9 1.0 C7 A:OEF1461 2.9 27.8 1.0 O2 A:OEF1461 3.1 26.1 1.0 O A:PHE272 3.3 24.9 1.0 C2 A:OEF1461 3.5 24.6 1.0 CB A:ILE276 3.6 25.3 1.0 CG1 A:ILE275 3.7 31.4 1.0 C4 A:OEF1461 3.7 23.6 1.0 CD1 A:ILE275 3.9 34.5 1.0 CG1 A:ILE276 3.9 24.6 1.0 CA A:ILE276 4.0 26.1 1.0 CD1 A:LEU330 4.0 27.2 1.0 N A:ILE276 4.0 27.3 1.0 C A:PHE272 4.0 24.7 1.0 CB A:PHE272 4.1 24.3 1.0 CA A:PHE272 4.2 24.7 1.0 C9 A:OEF1461 4.2 28.8 1.0 C1 A:OEF1461 4.2 28.5 1.0 CD1 A:ILE276 4.3 23.9 1.0 CD2 A:PHE272 4.3 25.4 1.0 C12 A:OEF1461 4.3 23.9 1.0 CG A:PHE272 4.6 24.7 1.0 C6 A:OEF1461 4.7 23.3 1.0 C A:ILE275 4.7 29.0 1.0 C11 A:OEF1461 4.7 28.4 1.0 CG2 A:ILE276 4.9 24.6 1.0 CB A:ILE275 5.0 30.8 1.0

Bromine binding site 2 out of 2 in the Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex with KB131084 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1461 b:31.5 occ:1.00 BR2 A:OEF1461 0.0 31.5 1.0 C9 A:OEF1461 1.9 28.8 1.0 C7 A:OEF1461 2.8 27.8 1.0 C11 A:OEF1461 2.8 28.4 1.0 O2 A:OEF1461 3.1 26.1 1.0 CD1 A:ILE353 3.6 20.3 1.0 C12 A:OEF1461 3.9 23.9 1.0 C2 A:OEF1461 3.9 24.6 1.0 OG A:SER314 4.0 23.3 1.0 C5 A:OEF1461 4.2 29.3 1.0 CE A:MET310 4.2 23.5 1.0 C1 A:OEF1461 4.2 28.5 1.0 CA A:SER314 4.2 20.6 1.0 CD1 A:LEU346 4.4 20.3 1.0 CB A:ALA317 4.4 19.2 1.0 CD2 A:LEU330 4.5 26.4 1.0 SD A:MET310 4.6 26.3 1.0 O A:MET313 4.6 21.2 1.0 CD2 A:LEU341 4.6 25.1 1.0 N A:SER314 4.6 20.3 1.0 CB A:SER314 4.6 21.5 1.0 C3 A:OEF1461 4.7 27.9 1.0 C A:MET313 4.7 20.9 1.0 CG2 A:ILE353 4.8 19.5 1.0 CG1 A:ILE353 4.9 19.5 1.0

K.Koehler, S.Gordon, P.Brandt, B.Carlsson, A.Backsbro-Saedi, T.Apelqvist, P.Agback, G.J.Grover, W.Nelson, M.Grynfarb, M.Farnegardh, S.Rehnmark, J.Malm. Thyroid Receptor Ligands. 6. A High Affinity "Direct Antagonist" Selective For the Thyroid Hormone Receptor. J.Med.Chem. V. 49 6635 2006.
ISSN: ISSN 0022-2623
PubMed: 17154490
DOI: 10.1021/JM060521I