Bromine in PDB 3imw: Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline

The structure of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline, PDB code: 3imw was solved by S.Connelly, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.31
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.809, 85.378, 64.391, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 19.6

The binding sites of Bromine atom in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline (pdb code 3imw). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline, PDB code: 3imw:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:16.8 occ:0.50 BRAD A:IW6128 0.0 16.8 0.5 CAQ A:IW6128 1.9 13.3 0.5 CAP A:IW6128 2.9 12.8 0.5 CAK A:IW6128 2.9 13.6 0.5 NAC A:IW6128 3.1 13.8 0.5 O A:SER117 3.6 13.3 1.0 OG A:SER117 3.7 10.7 0.2 O A:ALA108 3.8 12.5 1.0 OG A:SER117 3.8 13.9 0.5 C A:SER117 3.8 12.9 1.0 N A:LEU110 3.9 11.8 1.0 CA A:THR118 3.9 12.6 1.0 N A:THR119 3.9 12.5 1.0 C A:ALA108 4.0 11.1 1.0 CG2 A:THR119 4.0 13.8 1.0 CA A:ALA109 4.0 11.9 1.0 N A:THR118 4.0 12.5 1.0 C A:THR118 4.0 12.4 1.0 CB A:LEU110 4.0 12.8 1.0 C A:ALA109 4.1 12.1 1.0 N A:ALA109 4.1 12.1 1.0 CAR A:IW6128 4.1 11.7 0.5 CB A:SER117 4.2 12.2 0.2 CAO A:IW6128 4.2 15.3 0.5 CB A:ALA108 4.3 13.4 1.0 CB A:SER117 4.3 25.2 0.2 CB A:THR119 4.4 13.0 1.0 CB A:SER117 4.5 12.7 0.5 CA A:LEU110 4.6 11.9 1.0 CAL A:IW6128 4.7 13.8 0.5 CA A:SER117 4.7 13.1 0.2 CA A:SER117 4.7 13.6 0.2 CA A:THR119 4.8 12.5 1.0 CA A:ALA108 4.8 12.4 1.0 CA A:SER117 4.8 13.6 0.5 O A:ALA109 4.8 13.2 1.0 O A:THR118 4.9 13.8 1.0

Bromine binding site 2 out of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:14.3 occ:0.50 BRAE A:IW6128 0.0 14.3 0.5 CAR A:IW6128 1.9 11.7 0.5 CAL A:IW6128 2.8 13.8 0.5 CAP A:IW6128 2.9 12.8 0.5 NAC A:IW6128 3.1 13.8 0.5 CD2 A:LEU110 4.1 14.9 1.0 CAO A:IW6128 4.1 15.3 0.5 CAQ A:IW6128 4.1 13.3 0.5 CAK A:IW6128 4.6 13.6 0.5

Bromine binding site 3 out of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:19.3 occ:0.50 BRAD B:IW6128 0.0 19.3 0.5 CAQ B:IW6128 1.9 16.1 0.5 CAP B:IW6128 2.9 15.3 0.5 CAK B:IW6128 2.9 15.7 0.5 NAC B:IW6128 3.1 15.8 0.5 CAR B:IW6128 4.1 16.2 0.5 CAO B:IW6128 4.2 17.0 0.5 CD2 B:LEU110 4.3 14.7 1.0 CAL B:IW6128 4.7 18.0 0.5

Bromine binding site 4 out of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:17.8 occ:0.50 BRAE B:IW6128 0.0 17.8 0.5 CAR B:IW6128 1.9 16.2 0.5 CAL B:IW6128 2.8 18.0 0.5 CAP B:IW6128 2.8 15.3 0.5 NAC B:IW6128 3.1 15.8 0.5 OG B:SER117 3.2 15.3 0.5 O B:SER117 3.3 14.6 1.0 OG B:SER117 3.4 7.7 0.1 C B:SER117 3.4 13.4 1.0 CA B:THR118 3.5 13.9 1.0 N B:THR118 3.6 14.0 1.0 CB B:SER117 3.6 14.7 0.5 C B:THR118 3.7 13.4 1.0 N B:THR119 3.8 14.6 1.0 CB B:SER117 3.9 15.9 0.4 O B:ALA108 4.0 15.0 1.0 N B:LEU110 4.0 13.7 1.0 CB B:SER117 4.0 12.5 0.1 CB B:LEU110 4.1 13.4 1.0 CAO B:IW6128 4.1 17.0 0.5 CAQ B:IW6128 4.1 16.1 0.5 CG2 B:THR119 4.1 15.6 1.0 CA B:SER117 4.2 14.0 0.5 CA B:ALA109 4.2 14.5 1.0 CA B:SER117 4.3 14.7 0.4 CA B:SER117 4.3 12.9 0.1 C B:ALA108 4.4 14.3 1.0 CB B:THR119 4.4 15.3 1.0 C B:ALA109 4.4 13.9 1.0 O B:THR118 4.4 15.0 1.0 N B:ALA109 4.5 14.6 1.0 CAK B:IW6128 4.6 15.7 0.5 CA B:THR119 4.7 14.8 1.0 CA B:LEU110 4.7 14.0 1.0 CB B:ALA108 4.8 16.9 1.0 CB B:THR118 5.0 14.5 1.0

S.Choi, N.Reixach, S.Connelly, S.M.Johnson, I.A.Wilson, J.W.Kelly. A Substructure Combination Strategy to Create Potent and Selective Transthyretin Kinetic Stabilizers That Prevent Amyloidogenesis and Cytotoxicity. J.Am.Chem.Soc. V. 132 1359 2010.
ISSN: ISSN 0002-7863
PubMed: 20043671
DOI: 10.1021/JA908562Q