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

The structure of Transthyretin in Complex with (E)-4-(3-Aminostyryl)-2,6- Dibromoaniline, PDB code: 3imu 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 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.702, 85.278, 64.203, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.1

The binding sites of Bromine atom in the Transthyretin in Complex with (E)-4-(3-Aminostyryl)-2,6- Dibromoaniline (pdb code 3imu). 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-(3-Aminostyryl)-2,6- Dibromoaniline, PDB code: 3imu:
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-(3-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-(3-Aminostyryl)-2,6- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:20.6 occ:0.50 BRAC A:IW4128 0.0 20.6 0.5 CAN A:IW4128 1.9 18.1 0.5 CAK A:IW4128 2.8 19.6 0.5 CAP A:IW4128 2.9 21.8 0.5 NAB A:IW4128 3.1 21.2 0.5 O A:SER117 3.5 16.6 1.0 OG A:SER117 3.7 13.5 0.2 O A:ALA108 3.7 16.6 1.0 OG A:SER117 3.7 18.4 0.5 C A:SER117 3.7 15.6 1.0 CA A:THR118 3.8 15.9 1.0 N A:THR119 3.8 15.9 1.0 N A:THR118 3.9 15.4 1.0 C A:THR118 3.9 16.1 1.0 N A:LEU110 3.9 15.4 1.0 CB A:SER117 4.0 21.1 0.2 C A:ALA108 4.0 15.2 1.0 CG2 A:THR119 4.0 18.6 1.0 CA A:ALA109 4.0 16.1 1.0 CB A:SER117 4.1 15.6 0.2 N A:ALA109 4.1 15.8 1.0 CB A:LEU110 4.1 16.4 1.0 C A:ALA109 4.1 16.2 1.0 CAR A:IW4128 4.1 23.0 0.5 CAO A:IW4128 4.2 23.3 0.5 CB A:THR119 4.3 17.4 1.0 CB A:ALA108 4.4 17.7 1.0 CB A:SER117 4.4 16.4 0.5 CA A:SER117 4.6 16.4 0.2 CA A:SER117 4.6 16.9 0.2 CA A:THR119 4.6 16.3 1.0 CAL A:IW4128 4.7 23.2 0.5 CA A:SER117 4.7 17.4 0.5 O A:THR118 4.7 16.8 1.0 CA A:LEU110 4.7 15.7 1.0 CA A:ALA108 4.8 16.0 1.0 O A:ALA109 4.9 17.4 1.0

Bromine binding site 2 out of 4 in the Transthyretin in Complex with (E)-4-(3-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-(3-Aminostyryl)-2,6- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:25.4 occ:0.50 BRAD A:IW4128 0.0 25.4 0.5 CAO A:IW4128 1.9 23.3 0.5 CAP A:IW4128 2.8 21.8 0.5 CAL A:IW4128 2.9 23.2 0.5 NAB A:IW4128 3.0 21.2 0.5 CAN A:IW4128 4.1 18.1 0.5 CAR A:IW4128 4.2 23.0 0.5 CD2 A:LEU110 4.2 18.8 1.0 CAK A:IW4128 4.6 19.6 0.5

Bromine binding site 3 out of 4 in the Transthyretin in Complex with (E)-4-(3-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-(3-Aminostyryl)-2,6- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:25.0 occ:0.50 BRAC B:IW4128 0.0 25.0 0.5 CAN B:IW4128 1.9 23.8 0.5 CAP B:IW4128 2.8 22.7 0.5 CAK B:IW4128 2.8 25.7 0.5 NAB B:IW4128 3.0 21.9 0.5 OG B:SER117 3.2 19.0 0.5 O B:SER117 3.3 17.2 1.0 OG B:SER117 3.3 11.4 0.1 C B:SER117 3.5 15.8 1.0 CB B:SER117 3.6 17.1 0.5 CA B:THR118 3.6 16.4 1.0 N B:THR118 3.7 16.0 1.0 C B:THR118 3.8 16.3 1.0 N B:THR119 3.8 16.7 1.0 CB B:SER117 3.9 15.2 0.1 O B:ALA108 3.9 17.7 1.0 CB B:SER117 4.0 17.9 0.4 N B:LEU110 4.0 16.6 1.0 CB B:LEU110 4.0 16.2 1.0 CAO B:IW4128 4.1 22.8 0.5 CAR B:IW4128 4.2 26.8 0.5 CA B:SER117 4.2 16.8 0.5 CG2 B:THR119 4.2 19.6 1.0 CA B:ALA109 4.3 17.1 1.0 CA B:SER117 4.3 17.6 0.4 CA B:SER117 4.3 15.8 0.1 C B:ALA108 4.3 17.3 1.0 C B:ALA109 4.4 15.9 1.0 CB B:THR119 4.4 18.6 1.0 O B:THR118 4.5 18.0 1.0 N B:ALA109 4.5 17.2 1.0 CAL B:IW4128 4.6 24.6 0.5 CA B:LEU110 4.7 16.4 1.0 CA B:THR119 4.7 17.5 1.0 CB B:ALA108 4.8 20.4 1.0

Bromine binding site 4 out of 4 in the Transthyretin in Complex with (E)-4-(3-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-(3-Aminostyryl)-2,6- Dibromoaniline within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:23.9 occ:0.50 BRAD B:IW4128 0.0 23.9 0.5 CAO B:IW4128 1.9 22.8 0.5 CAL B:IW4128 2.8 24.6 0.5 CAP B:IW4128 2.9 22.7 0.5 NAB B:IW4128 3.1 21.9 0.5 CAR B:IW4128 4.1 26.8 0.5 CAN B:IW4128 4.2 23.8 0.5 CD2 B:LEU110 4.3 18.7 1.0 CAK B:IW4128 4.6 25.7 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