Bromine in PDB 3ims: Transthyretin in Complex with 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol

The structure of Transthyretin in Complex with 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol, PDB code: 3ims 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 (°)	42.500, 85.110, 63.321, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.7

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

Chlorine

(Cl)

4 atoms

The binding sites of Bromine atom in the Transthyretin in Complex with 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol (pdb code 3ims). 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 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol, PDB code: 3ims:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Transthyretin in Complex with 2,6-Dibromo-4-(2,6- Dichlorophenethyl)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 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:25.3 occ:0.50 BRAD A:IW2128 0.0 25.3 0.5 CAP A:IW2128 1.9 17.8 0.5 CAI A:IW2128 2.8 17.1 0.5 CAO A:IW2128 2.9 17.2 0.5 OAA A:IW2128 3.1 18.4 0.5 O A:HOH263 3.4 39.8 1.0 CG2 A:THR106 3.9 17.1 1.0 CAR A:IW2128 4.1 17.1 0.5 CAQ A:IW2128 4.1 17.0 0.5 CD A:LYS15 4.3 17.9 1.0 CB A:ALA108 4.5 11.9 1.0 CAJ A:IW2128 4.6 16.0 0.5 CB A:LYS15 4.7 13.8 1.0 CG2 A:VAL121 4.9 17.5 1.0 CB A:THR106 4.9 13.7 1.0

Bromine binding site 2 out of 4 in the Transthyretin in Complex with 2,6-Dibromo-4-(2,6- Dichlorophenethyl)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 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:23.8 occ:0.50 BRAE A:IW2128 0.0 23.8 0.5 CAQ A:IW2128 1.9 17.0 0.5 CAJ A:IW2128 2.8 16.0 0.5 CAO A:IW2128 2.8 17.2 0.5 OAA A:IW2128 3.0 18.4 0.5 NZ A:LYS15 3.8 22.4 1.0 O A:HOH315 3.9 30.7 1.0 CAR A:IW2128 4.1 17.1 0.5 CAP A:IW2128 4.1 17.8 0.5 CD1 A:LEU17 4.3 16.4 1.0 CE A:LYS15 4.3 19.8 1.0 CAI A:IW2128 4.6 17.1 0.5

Bromine binding site 3 out of 4 in the Transthyretin in Complex with 2,6-Dibromo-4-(2,6- Dichlorophenethyl)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 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:23.5 occ:0.50 BRAD B:IW2128 0.0 23.5 0.5 CAP B:IW2128 1.9 18.8 0.5 CAO B:IW2128 2.8 17.8 0.5 CAI B:IW2128 2.8 18.6 0.5 OAA B:IW2128 3.0 17.8 0.5 NZ B:LYS15 3.7 23.8 1.0 CAQ B:IW2128 4.1 19.9 0.5 CAR B:IW2128 4.1 18.8 0.5 CE B:LYS15 4.3 20.3 1.0 CD1 B:LEU17 4.4 20.1 1.0 CAJ B:IW2128 4.6 19.3 0.5 CD B:LYS15 4.9 18.4 1.0

Bromine binding site 4 out of 4 in the Transthyretin in Complex with 2,6-Dibromo-4-(2,6- Dichlorophenethyl)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 2,6-Dibromo-4-(2,6- Dichlorophenethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:27.1 occ:0.50 BRAE B:IW2128 0.0 27.1 0.5 CAQ B:IW2128 1.9 19.9 0.5 CAJ B:IW2128 2.8 19.3 0.5 CAO B:IW2128 2.9 17.8 0.5 O B:HOH312 3.0 35.3 1.0 OAA B:IW2128 3.1 17.8 0.5 O B:HOH302 3.9 42.1 1.0 CG2 B:THR106 3.9 16.5 1.0 CG2 B:VAL121 4.1 18.1 1.0 CAR B:IW2128 4.1 18.8 0.5 CAP B:IW2128 4.2 18.8 0.5 CB B:ALA108 4.6 13.1 1.0 CAI B:IW2128 4.7 18.6 0.5 CB B:THR106 4.7 14.6 1.0 CB B:VAL121 4.7 16.4 1.0 CD B:LYS15 4.7 18.4 1.0 CG1 B:VAL121 5.0 18.8 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