Chlorine 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:

Bromine

(Br)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol, PDB code: 3imr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:32.5 occ:0.50 CLAB A:IW1128 0.0 32.5 0.5 CAN A:IW1128 1.7 33.0 0.5 CAI A:IW1128 2.7 32.0 0.5 CAS A:IW1128 2.7 35.5 0.5 CAG A:IW1128 3.0 41.0 0.5 CAF A:IW1128 3.0 49.3 0.5 CAH A:IW1128 4.0 34.3 0.5 CAO A:IW1128 4.0 33.3 0.5 CAR A:IW1128 4.1 50.8 0.5 CAJ A:IW1128 4.5 33.2 0.5 CAK A:IW1128 4.7 51.9 0.5 CAL A:IW1128 4.9 51.0 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:32.0 occ:0.50 CLAC A:IW1128 0.0 32.0 0.5 CAO A:IW1128 1.7 33.3 0.5 CAJ A:IW1128 2.7 33.2 0.5 CAS A:IW1128 2.7 35.5 0.5 CAG A:IW1128 3.1 41.0 0.5 O A:ALA108 3.6 17.1 1.0 O A:SER117 3.7 17.9 1.0 OG A:SER117 3.7 23.8 0.5 C A:ALA108 3.9 16.1 1.0 N A:LEU110 3.9 15.3 1.0 CAH A:IW1128 4.0 34.3 0.5 N A:THR119 4.0 16.7 1.0 CG2 A:THR119 4.0 18.7 1.0 CAN A:IW1128 4.0 33.0 0.5 CA A:THR118 4.1 16.4 1.0 CA A:ALA109 4.1 15.5 1.0 CAF A:IW1128 4.1 49.3 0.5 C A:SER117 4.1 17.0 1.0 N A:ALA109 4.1 15.5 1.0 C A:ALA109 4.2 15.2 1.0 CB A:ALA108 4.2 18.2 1.0 CB A:LEU110 4.2 16.7 1.0 C A:THR118 4.2 16.4 1.0 N A:THR118 4.4 16.6 1.0 CAI A:IW1128 4.5 32.0 0.5 CB A:SER117 4.5 16.8 0.5 CB A:THR119 4.5 19.1 1.0 CA A:ALA108 4.7 14.9 1.0 CA A:LEU110 4.7 15.8 1.0 CB A:SER117 4.8 19.4 0.5 CAL A:IW1128 4.8 51.0 0.5 CA A:THR119 4.9 16.4 1.0 O A:ALA109 4.9 16.9 1.0 CAR A:IW1128 5.0 50.8 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:35.7 occ:0.50 CLAB B:IW1128 0.0 35.7 0.5 CAN B:IW1128 1.7 35.8 0.5 CAI B:IW1128 2.7 34.7 0.5 CAS B:IW1128 2.7 38.4 0.5 CAG B:IW1128 2.9 42.4 0.5 CAF B:IW1128 3.1 50.7 0.5 CAH B:IW1128 4.0 36.9 0.5 CAO B:IW1128 4.0 36.1 0.5 CAR B:IW1128 4.0 52.3 0.5 CAJ B:IW1128 4.5 35.9 0.5 CAK B:IW1128 4.7 53.5 0.5 CAL B:IW1128 4.8 52.6 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:34.9 occ:0.50 CLAC B:IW1128 0.0 34.9 0.5 CAO B:IW1128 1.7 36.1 0.5 CAJ B:IW1128 2.6 35.9 0.5 CAS B:IW1128 2.7 38.4 0.5 CAG B:IW1128 3.1 42.4 0.5 O B:ALA108 3.7 20.3 1.0 OG B:SER117 3.7 15.8 0.1 O B:SER117 3.8 18.7 1.0 C B:ALA108 3.9 18.5 1.0 CG2 B:THR119 3.9 21.3 1.0 N B:LEU110 3.9 16.6 1.0 CAH B:IW1128 3.9 36.9 0.5 CAN B:IW1128 4.0 35.8 0.5 CAF B:IW1128 4.0 50.7 0.5 N B:THR119 4.1 19.3 1.0 CB B:ALA108 4.1 20.3 1.0 N B:ALA109 4.1 17.8 1.0 CA B:ALA109 4.1 17.1 1.0 CB B:LEU110 4.2 17.3 1.0 CA B:THR118 4.2 18.7 1.0 C B:SER117 4.2 17.7 1.0 C B:ALA109 4.2 17.6 1.0 OG B:SER117 4.2 24.2 0.5 C B:THR118 4.3 17.7 1.0 N B:THR118 4.4 17.6 1.0 CAI B:IW1128 4.5 34.7 0.5 CB B:THR119 4.5 20.1 1.0 CA B:ALA108 4.7 19.0 1.0 CA B:LEU110 4.7 16.6 1.0 CB B:SER117 4.7 17.9 0.4 CAL B:IW1128 4.7 52.6 0.5 CB B:SER117 4.8 17.6 0.1 CB B:SER117 4.8 20.2 0.5 O B:ALA109 4.9 18.8 1.0 CAR B:IW1128 4.9 52.3 0.5 CA B:THR119 4.9 19.5 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