Bromine in PDB 3imt: Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol

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

Resolution Low / High (Å)	50.00 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.260, 84.785, 63.238, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 19

The binding sites of Bromine atom in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol (pdb code 3imt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol, PDB code: 3imt:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


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)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:25.1 occ:0.40 BRAC A:IW3128 0.0 25.1 0.4 CAH A:IW3128 1.6 27.1 0.1 CAO A:IW3128 1.9 20.4 0.4 CAM A:IW3128 2.6 27.6 0.1 CAJ A:IW3128 2.7 26.8 0.1 NAA A:IW3128 2.8 27.7 0.1 CAN A:IW3128 2.8 21.8 0.4 CAK A:IW3128 2.9 18.2 0.4 OAB A:IW3128 3.0 21.5 0.4 NZ A:LYS15 3.8 25.9 1.0 CAG A:IW3128 3.9 26.7 0.1 CAQ A:IW3128 4.0 27.1 0.1 CAP A:IW3128 4.1 22.4 0.4 CE A:LYS15 4.1 20.7 1.0 CAR A:IW3128 4.2 16.9 0.4 CAI A:IW3128 4.5 26.9 0.1 CD1 A:LEU17 4.6 18.1 1.0 CAL A:IW3128 4.7 20.8 0.4 CAF A:IW3128 4.9 27.9 0.1 CD A:LYS15 5.0 20.1 1.0

Bromine binding site 2 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


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)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:36.5 occ:0.10 BRAC A:IW3128 0.0 36.5 0.1 CAH A:IW3128 1.6 19.5 0.4 CAO A:IW3128 1.9 31.0 0.1 CAJ A:IW3128 2.1 18.9 0.4 CAN A:IW3128 2.8 28.8 0.1 CAM A:IW3128 2.8 18.8 0.4 CAK A:IW3128 2.9 29.9 0.1 OAB A:IW3128 3.0 29.1 0.1 NAA A:IW3128 3.4 19.1 0.4 CAQ A:IW3128 3.5 18.5 0.4 CD2 A:LEU110 3.7 15.9 1.0 CAG A:IW3128 3.9 20.1 0.4 CAP A:IW3128 4.1 26.9 0.1 CAR A:IW3128 4.2 28.3 0.1 CAI A:IW3128 4.2 17.7 0.4 CAE A:IW3128 4.5 17.1 0.4 CAL A:IW3128 4.7 27.4 0.1

Bromine binding site 3 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


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)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:28.2 occ:0.40 BRAD A:IW3128 0.0 28.2 0.4 CAG A:IW3128 1.8 26.7 0.1 CAP A:IW3128 1.9 22.4 0.4 CAI A:IW3128 2.0 26.9 0.1 CAN A:IW3128 2.8 21.8 0.4 CAL A:IW3128 2.9 20.8 0.4 OAB A:IW3128 3.0 21.5 0.4 CAM A:IW3128 3.1 27.6 0.1 CAQ A:IW3128 3.4 27.1 0.1 NAA A:IW3128 3.7 27.7 0.1 CG2 A:THR106 3.9 20.1 1.0 CAO A:IW3128 4.1 20.4 0.4 CAH A:IW3128 4.2 27.1 0.1 CAR A:IW3128 4.2 16.9 0.4 CAJ A:IW3128 4.2 26.8 0.1 CD A:LYS15 4.3 20.1 1.0 CAE A:IW3128 4.5 27.3 0.1 CAK A:IW3128 4.7 18.2 0.4 CE A:MET13 4.8 25.9 1.0 CB A:THR106 5.0 16.3 1.0

Bromine binding site 4 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


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)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:22.4 occ:0.10 BRAD A:IW3128 0.0 22.4 0.1 CAG A:IW3128 1.8 20.1 0.4 CAP A:IW3128 1.9 26.9 0.1 CAI A:IW3128 2.2 17.7 0.4 CAL A:IW3128 2.8 27.4 0.1 CAN A:IW3128 2.8 28.8 0.1 CAM A:IW3128 3.0 18.8 0.4 OAB A:IW3128 3.1 29.1 0.1 O A:SER117 3.3 14.5 1.0 CA A:THR118 3.5 14.2 1.0 C A:SER117 3.5 13.7 1.0 OG A:SER117 3.5 19.5 0.5 CAQ A:IW3128 3.6 18.5 0.4 OG A:SER117 3.6 9.7 0.2 N A:THR119 3.6 13.9 1.0 NAA A:IW3128 3.6 19.1 0.4 O A:ALA108 3.6 16.6 1.0 N A:THR118 3.6 13.2 1.0 C A:THR118 3.6 14.4 1.0 CB A:SER117 3.9 11.1 0.2 N A:LEU110 4.0 12.0 1.0 C A:ALA108 4.1 14.5 1.0 CAH A:IW3128 4.1 19.5 0.4 CB A:SER117 4.1 23.0 0.2 CAR A:IW3128 4.1 28.3 0.1 CA A:ALA109 4.1 12.8 1.0 CAO A:IW3128 4.1 31.0 0.1 CB A:SER117 4.2 14.4 0.5 CG2 A:THR119 4.2 16.1 1.0 CB A:LEU110 4.2 13.6 1.0 C A:ALA109 4.3 13.6 1.0 CAJ A:IW3128 4.3 18.9 0.4 CB A:THR119 4.3 14.4 1.0 N A:ALA109 4.3 14.2 1.0 O A:THR118 4.4 16.2 1.0 CA A:SER117 4.4 12.8 0.2 CA A:SER117 4.4 13.8 0.2 CA A:SER117 4.5 14.6 0.5 CAE A:IW3128 4.5 17.1 0.4 CA A:THR119 4.6 13.6 1.0 CAK A:IW3128 4.7 29.9 0.1 CB A:ALA108 4.7 15.8 1.0 CAF A:IW3128 4.7 16.4 0.4 CA A:LEU110 4.8 12.5 1.0 CB A:THR118 4.9 16.5 1.0

Bromine binding site 5 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:28.7 occ:0.40 BRAC B:IW3128 0.0 28.7 0.4 CAG B:IW3128 1.8 27.7 0.1 CAO B:IW3128 1.9 23.6 0.4 CAI B:IW3128 2.3 28.0 0.1 CAN B:IW3128 2.8 24.0 0.4 CAK B:IW3128 2.9 22.4 0.4 OAB B:IW3128 3.0 22.4 0.4 CAM B:IW3128 3.1 28.0 0.1 NZ B:LYS15 3.5 27.2 1.0 NAA B:IW3128 3.5 27.8 0.1 CAQ B:IW3128 3.7 28.4 0.1 CE B:LYS15 4.0 22.1 1.0 CAP B:IW3128 4.1 24.4 0.4 CAR B:IW3128 4.2 18.3 0.4 CAH B:IW3128 4.2 28.1 0.1 CAJ B:IW3128 4.5 28.2 0.1 CAL B:IW3128 4.7 21.9 0.4 CAE B:IW3128 4.7 29.3 0.1 CD1 B:LEU17 4.9 19.4 1.0 CD B:LYS15 4.9 21.5 1.0

Bromine binding site 6 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:12.0 occ:0.10 BRAC B:IW3128 0.0 12.0 0.1 CAG B:IW3128 1.8 21.8 0.4 CAO B:IW3128 1.9 25.4 0.1 CAI B:IW3128 2.3 18.9 0.4 CAK B:IW3128 2.8 27.9 0.1 CAN B:IW3128 2.8 31.2 0.1 OAB B:IW3128 3.1 31.4 0.1 CAM B:IW3128 3.1 17.0 0.4 NAA B:IW3128 3.6 21.0 0.4 CAQ B:IW3128 3.7 19.8 0.4 CAR B:IW3128 4.1 30.7 0.1 CAP B:IW3128 4.1 33.7 0.1 CAH B:IW3128 4.2 21.8 0.4 CD2 B:LEU110 4.2 16.6 1.0 CAJ B:IW3128 4.4 19.6 0.4 CAE B:IW3128 4.6 17.3 0.4 CAL B:IW3128 4.6 33.5 0.1 CAF B:IW3128 4.7 16.9 0.4

Bromine binding site 7 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:31.7 occ:0.40 BRAD B:IW3128 0.0 31.7 0.4 CAH B:IW3128 1.6 28.1 0.1 CAP B:IW3128 1.9 24.4 0.4 CAJ B:IW3128 2.6 28.2 0.1 CAM B:IW3128 2.6 28.0 0.1 CAN B:IW3128 2.8 24.0 0.4 NAA B:IW3128 2.9 27.8 0.1 CAL B:IW3128 2.9 21.9 0.4 OAB B:IW3128 3.0 22.4 0.4 CAQ B:IW3128 3.9 28.4 0.1 CAG B:IW3128 3.9 27.7 0.1 O B:HOH170 4.0 37.6 1.0 CG2 B:THR106 4.0 18.3 1.0 CAO B:IW3128 4.1 23.6 0.4 CAR B:IW3128 4.2 18.3 0.4 CD B:LYS15 4.2 21.5 1.0 CAI B:IW3128 4.4 28.0 0.1 CG2 B:VAL121 4.5 19.9 1.0 CB B:ALA108 4.6 15.2 1.0 CAK B:IW3128 4.7 22.4 0.4 CB B:LYS15 4.9 15.4 1.0 CAE B:IW3128 4.9 29.3 0.1

Bromine binding site 8 out of 8 in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:37.2 occ:0.10 BRAD B:IW3128 0.0 37.2 0.1 CAH B:IW3128 1.5 21.8 0.4 CAP B:IW3128 1.9 33.7 0.1 CAJ B:IW3128 2.2 19.6 0.4 OG B:SER117 2.5 17.3 0.5 CAM B:IW3128 2.7 17.0 0.4 OG B:SER117 2.8 10.0 0.1 CAL B:IW3128 2.8 33.5 0.1 CAN B:IW3128 2.8 31.2 0.1 C B:SER117 2.9 13.1 1.0 O B:SER117 3.0 14.7 1.0 CB B:SER117 3.0 15.3 0.5 OAB B:IW3128 3.1 31.4 0.1 CB B:SER117 3.1 15.6 0.4 N B:THR118 3.2 12.5 1.0 CB B:SER117 3.2 13.0 0.1 NAA B:IW3128 3.3 21.0 0.4 CA B:THR118 3.4 12.5 1.0 CAQ B:IW3128 3.5 19.8 0.4 CA B:SER117 3.6 14.0 0.5 CA B:SER117 3.6 14.1 0.4 CA B:SER117 3.7 12.8 0.1 C B:THR118 3.7 12.3 1.0 CAG B:IW3128 3.8 21.8 0.4 N B:THR119 4.0 13.5 1.0 CB B:LEU110 4.0 13.1 1.0 N B:LEU110 4.1 13.0 1.0 CAR B:IW3128 4.1 30.7 0.1 CAO B:IW3128 4.1 25.4 0.1 CAI B:IW3128 4.2 18.9 0.4 O B:THR118 4.2 14.7 1.0 OG B:SER117 4.3 18.4 0.4 O B:ALA108 4.4 14.4 1.0 CAE B:IW3128 4.5 17.3 0.4 N B:SER117 4.6 13.6 1.0 CAK B:IW3128 4.6 27.9 0.1 CA B:ALA109 4.7 13.2 1.0 CA B:LEU110 4.7 12.4 1.0 C B:ALA109 4.7 13.6 1.0 CB B:THR119 4.7 14.3 1.0 O A:HOH162 4.8 27.5 0.5 CG2 B:THR119 4.8 15.4 1.0 CB B:THR118 4.9 13.0 1.0 C B:ALA108 4.9 13.6 1.0 CA B:THR119 5.0 13.8 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