Bromine in PDB 3imr: Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol

The structure of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol, PDB code: 3imr 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 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.927, 85.002, 64.506, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 21.7

The structure of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Bromine atom in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol (pdb code 3imr). 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- Dichlorostyryl)Phenol, PDB code: 3imr:
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- Dichlorostyryl)Phenol


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- Dichlorostyryl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:51.6 occ:0.50 BRAD A:IW1128 0.0 51.6 0.5 CAP A:IW1128 1.9 51.8 0.5 CAK A:IW1128 2.8 51.9 0.5 CAM A:IW1128 2.9 50.9 0.5 OAA A:IW1128 3.2 49.8 0.5 NZ A:LYS15 3.7 35.4 1.0 CE A:LYS15 4.1 31.1 1.0 CAR A:IW1128 4.1 50.8 0.5 CAQ A:IW1128 4.2 51.8 0.5 CD1 A:LEU17 4.6 22.6 1.0 CAL A:IW1128 4.7 51.0 0.5 CD A:LYS15 4.7 27.0 1.0

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


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- Dichlorostyryl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:58.0 occ:0.50 BRAE A:IW1128 0.0 58.0 0.5 CAQ A:IW1128 1.9 51.8 0.5 CAL A:IW1128 2.7 51.0 0.5 CAM A:IW1128 3.0 50.9 0.5 OAA A:IW1128 3.4 49.8 0.5 CB A:ALA108 3.5 18.2 1.0 CAR A:IW1128 4.0 50.8 0.5 CAP A:IW1128 4.2 51.8 0.5 CG2 A:THR106 4.3 22.1 1.0 CG2 A:VAL121 4.3 23.4 1.0 CAK A:IW1128 4.6 51.9 0.5 CA A:ALA108 4.9 14.9 1.0 CG2 A:THR119 4.9 18.7 1.0

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


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- Dichlorostyryl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:53.9 occ:0.50 BRAD B:IW1128 0.0 53.9 0.5 CAP B:IW1128 1.9 53.6 0.5 CAK B:IW1128 2.8 53.5 0.5 CAM B:IW1128 2.9 52.5 0.5 OAA B:IW1128 3.1 52.4 0.5 NZ B:LYS15 3.5 37.6 1.0 CE B:LYS15 4.1 33.0 1.0 CAR B:IW1128 4.1 52.3 0.5 CAQ B:IW1128 4.2 53.3 0.5 CD B:LYS15 4.6 29.7 1.0 CAL B:IW1128 4.6 52.6 0.5 CD1 B:LEU17 4.7 23.5 1.0

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


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- Dichlorostyryl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:56.7 occ:0.50 BRAE B:IW1128 0.0 56.7 0.5 CAQ B:IW1128 1.9 53.3 0.5 CAL B:IW1128 2.6 52.6 0.5 CAM B:IW1128 3.0 52.5 0.5 OAA B:IW1128 3.4 52.4 0.5 CB B:ALA108 3.5 20.3 1.0 CG2 B:VAL121 3.8 30.4 1.0 CAR B:IW1128 3.9 52.3 0.5 CAP B:IW1128 4.2 53.6 0.5 CAK B:IW1128 4.5 53.5 0.5 CG2 B:THR106 4.6 26.1 1.0 CAG B:IW1128 4.7 42.4 0.5 CAF B:IW1128 4.8 50.7 0.5 CG2 B:THR119 4.8 21.3 1.0 CA B:ALA108 4.9 19.0 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