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

The structure of Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromoaniline, PDB code: 3imv 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 / 1.47
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.781, 85.169, 64.158, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 20.1

The binding sites of Bromine atom in the Transthyretin in Complex with (E)-4-(4-Aminostyryl)-2,6- Dibromoaniline (pdb code 3imv). 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)-4-(4-Aminostyryl)-2,6- Dibromoaniline, PDB code: 3imv:
Jump to Bromine binding site number: 1; 2; 3; 4;

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


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- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:23.0 occ:0.50 BRAC A:IW5128 0.0 23.0 0.5 CAN A:IW5128 1.9 22.3 0.5 CAK A:IW5128 2.7 18.8 0.5 CAP A:IW5128 2.9 21.7 0.5 NAB A:IW5128 3.1 20.5 0.5 CAR A:IW5128 4.0 24.9 0.5 CAO A:IW5128 4.1 23.1 0.5 CD2 A:LEU110 4.3 17.1 1.0 CAL A:IW5128 4.6 20.5 0.5

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


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- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:23.0 occ:0.50 BRAD A:IW5128 0.0 23.0 0.5 CAO A:IW5128 1.9 23.1 0.5 CAP A:IW5128 2.8 21.7 0.5 CAL A:IW5128 2.9 20.5 0.5 NAB A:IW5128 3.1 20.5 0.5 O A:SER117 3.4 15.3 1.0 OG A:SER117 3.5 10.4 0.2 OG A:SER117 3.5 16.4 0.5 C A:SER117 3.6 14.8 1.0 CA A:THR118 3.7 14.6 1.0 N A:THR118 3.8 14.5 1.0 N A:THR119 3.8 14.4 1.0 O A:ALA108 3.8 15.1 1.0 CB A:SER117 3.9 19.1 0.2 CB A:SER117 3.9 14.2 0.2 C A:THR118 3.9 14.3 1.0 N A:LEU110 3.9 13.2 1.0 CA A:ALA109 4.1 15.0 1.0 CG2 A:THR119 4.1 18.7 1.0 CB A:LEU110 4.1 14.6 1.0 CAN A:IW5128 4.1 22.3 0.5 C A:ALA108 4.1 15.2 1.0 C A:ALA109 4.2 13.9 1.0 CAR A:IW5128 4.2 24.9 0.5 CB A:SER117 4.2 14.9 0.5 N A:ALA109 4.3 15.3 1.0 CB A:THR119 4.4 16.4 1.0 CA A:SER117 4.4 14.7 0.2 CA A:SER117 4.4 15.5 0.2 CB A:ALA108 4.5 16.6 1.0 CA A:SER117 4.5 15.8 0.5 CAK A:IW5128 4.7 18.8 0.5 CA A:LEU110 4.7 13.6 1.0 O A:THR118 4.7 15.2 1.0 CA A:THR119 4.7 14.9 1.0 CA A:ALA108 5.0 14.8 1.0

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


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- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:24.2 occ:0.50 BRAC B:IW5128 0.0 24.2 0.5 CAN B:IW5128 1.9 22.7 0.5 CAK B:IW5128 2.8 21.1 0.5 CAP B:IW5128 2.8 22.9 0.5 NAB B:IW5128 3.1 20.3 0.5 OG B:SER117 3.4 18.0 0.5 O B:SER117 3.4 15.9 1.0 OG B:SER117 3.5 9.7 0.1 C B:SER117 3.6 14.8 1.0 CA B:THR118 3.7 15.3 1.0 CB B:SER117 3.8 16.8 0.5 N B:THR118 3.8 14.2 1.0 N B:THR119 3.8 16.4 1.0 O B:ALA108 3.8 16.6 1.0 C B:THR118 3.8 15.7 1.0 N B:LEU110 4.0 15.3 1.0 CB B:LEU110 4.0 14.7 1.0 CG2 B:THR119 4.1 18.8 1.0 CAO B:IW5128 4.1 23.1 0.5 CAR B:IW5128 4.1 23.9 0.5 CA B:ALA109 4.2 15.6 1.0 C B:ALA108 4.2 16.0 1.0 CB B:SER117 4.2 14.3 0.1 CB B:SER117 4.2 17.1 0.4 C B:ALA109 4.3 15.2 1.0 N B:ALA109 4.3 16.2 1.0 CA B:SER117 4.4 15.8 0.5 CB B:THR119 4.4 18.4 1.0 CA B:SER117 4.5 16.5 0.4 CA B:SER117 4.5 14.6 0.1 O B:THR118 4.6 15.8 1.0 CB B:ALA108 4.6 18.4 1.0 CAL B:IW5128 4.6 22.1 0.5 CA B:LEU110 4.6 14.6 1.0 CA B:THR119 4.7 16.3 1.0

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


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- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:24.2 occ:0.50 BRAD B:IW5128 0.0 24.2 0.5 CAO B:IW5128 1.9 23.1 0.5 CAL B:IW5128 2.8 22.1 0.5 CAP B:IW5128 2.8 22.9 0.5 NAB B:IW5128 3.1 20.3 0.5 CAN B:IW5128 4.1 22.7 0.5 CAR B:IW5128 4.2 23.9 0.5 CD2 B:LEU110 4.3 17.1 1.0 CAK B:IW5128 4.6 21.1 0.5

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