Bromine in the structure of Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex With KB131084 (pdb 2j4a)

The binding sites of Bromine atom in the structure of Human Thyroid Hormone Receptor Beta Ligand Binding Domain in Complex With KB131084 (pdb code 2j4a). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2j4a structure was solved by M.FARNEGARDH, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 40.0-2.2 Space group C2221 a (A) 77.212 b (A) 107.422 c (A) 67.208 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22.97 Rfree (%) 27.29 Bromine Binding Sites: Bromine binding site 1 out of 2 in 2j4a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2j4a. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Phe272, A: Ile275, A: Ile276, A: Leu330, A: Oef1461, conact list: Atom Atom Distance (A) Br O A:Phe272 3.28 Br CB A:Phe272 4.11 Br CD2 A:Phe272 4.30 Br C A:Phe272 4.04 Br CG A:Phe272 4.59 Br CA A:Phe272 4.17 Br CB A:Ile275 5.00 Br CD1 A:Ile275 3.87 Br C A:Ile275 4.70 Br CG1 A:Ile275 3.66 Br N A:Ile276 4.03 Br CB A:Ile276 3.62 Br CD1 A:Ile276 4.30 Br CG2 A:Ile276 4.93 Br CG1 A:Ile276 3.88 Br CA A:Ile276 3.96 Br CD1 A:Leu330 3.99 Br C9 A:Oef1461 4.20 Br C12 A:Oef1461 4.33 Br C11 A:Oef1461 4.70 Br C1 A:Oef1461 4.22 Br BR1 A:Oef1461 0.00 Br C2 A:Oef1461 3.47 Br C6 A:Oef1461 4.69 Br C5 A:Oef1461 1.90 Br O2 A:Oef1461 3.14 Br C7 A:Oef1461 2.91 Br C4 A:Oef1461 3.71 Br C3 A:Oef1461 2.87 interactive model: Bromine binding site 2 out of 2 in 2j4a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2j4a. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Met310, A: Met313, A: Ser314, A: Ala317, A: Leu330, A: Leu341, A: Leu346, A: Ile353, A: Oef1461, conact list: Atom Atom Distance (A) Br CE A:Met310 4.16 Br SD A:Met310 4.55 Br O A:Met313 4.55 Br C A:Met313 4.72 Br N A:Ser314 4.57 Br CB A:Ser314 4.62 Br OG A:Ser314 4.03 Br CA A:Ser314 4.21 Br CB A:Ala317 4.44 Br CD2 A:Leu330 4.54 Br CD2 A:Leu341 4.56 Br CD1 A:Leu346 4.38 Br CD1 A:Ile353 3.60 Br CG2 A:Ile353 4.84 Br CG1 A:Ile353 4.90 Br C9 A:Oef1461 1.87 Br C12 A:Oef1461 3.89 Br C11 A:Oef1461 2.83 Br C1 A:Oef1461 4.17 Br C2 A:Oef1461 3.89 Br C5 A:Oef1461 4.15 Br O2 A:Oef1461 3.14 Br C7 A:Oef1461 2.82 Br C3 A:Oef1461 4.67 Br BR2 A:Oef1461 0.00 interactive model: