Chlorine 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:

Bromine

(Br)

4 atoms

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:13.3 occ:0.50 CLAB A:IW2128 0.0 13.3 0.5 CAM A:IW2128 1.7 10.2 0.5 CAG A:IW2128 2.6 10.9 0.5 CAS A:IW2128 2.7 12.3 0.5 CAL A:IW2128 3.1 12.2 0.5 CAK A:IW2128 3.7 15.8 0.5 CAF A:IW2128 4.0 11.8 0.5 CAN A:IW2128 4.0 11.2 0.5 CAH A:IW2128 4.5 11.2 0.5 CAJ A:IW2128 4.7 16.0 0.5 CAR A:IW2128 4.8 17.1 0.5 CD2 A:LEU110 4.8 13.6 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:12.7 occ:0.50 CLAC A:IW2128 0.0 12.7 0.5 CAN A:IW2128 1.7 11.2 0.5 CAS A:IW2128 2.7 12.3 0.5 CAH A:IW2128 2.7 11.2 0.5 CAL A:IW2128 3.0 12.2 0.5 O A:ALA108 3.4 11.5 1.0 C A:ALA108 3.4 10.7 1.0 N A:ALA109 3.5 10.7 1.0 CAK A:IW2128 3.6 15.8 0.5 CB A:ALA108 3.6 11.9 1.0 CA A:ALA109 3.6 10.2 1.0 C A:ALA109 3.7 10.9 1.0 N A:LEU110 3.8 10.3 1.0 O A:SER117 3.9 12.7 1.0 CAM A:IW2128 4.0 10.2 0.5 CAF A:IW2128 4.0 11.8 0.5 CA A:ALA108 4.1 10.3 1.0 N A:THR119 4.1 10.7 1.0 CB A:LEU110 4.2 11.2 1.0 O A:ALA109 4.2 11.9 1.0 CG2 A:THR119 4.3 12.5 1.0 CA A:THR118 4.3 10.3 1.0 CAG A:IW2128 4.5 10.9 0.5 C A:THR118 4.5 10.7 1.0 C A:SER117 4.5 11.1 1.0 CA A:LEU110 4.6 10.2 1.0 CAR A:IW2128 4.6 17.1 0.5 N A:THR118 4.7 10.4 1.0 OG A:SER117 4.7 18.0 0.5 CB A:THR119 4.8 11.0 1.0 CAI A:IW2128 5.0 17.1 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:14.1 occ:0.50 CLAB B:IW2128 0.0 14.1 0.5 CAM B:IW2128 1.7 12.6 0.5 CAS B:IW2128 2.7 13.2 0.5 CAG B:IW2128 2.7 13.3 0.5 CAL B:IW2128 3.0 13.5 0.5 O B:ALA108 3.3 11.6 1.0 C B:ALA108 3.5 11.1 1.0 CAK B:IW2128 3.6 17.2 0.5 N B:ALA109 3.6 10.5 1.0 CB B:ALA108 3.7 13.1 1.0 CA B:ALA109 3.7 10.7 1.0 C B:ALA109 3.8 11.6 1.0 N B:LEU110 3.8 10.6 1.0 O B:SER117 3.8 12.8 1.0 CAN B:IW2128 4.0 11.7 0.5 CAF B:IW2128 4.0 12.5 0.5 N B:THR119 4.0 10.4 1.0 CB B:LEU110 4.1 10.8 1.0 CG2 B:THR119 4.2 11.7 1.0 CA B:THR118 4.2 10.8 1.0 CA B:ALA108 4.2 11.4 1.0 O B:ALA109 4.4 11.6 1.0 C B:SER117 4.4 10.7 1.0 C B:THR118 4.4 10.4 1.0 CAH B:IW2128 4.5 12.1 0.5 CA B:LEU110 4.6 11.0 1.0 N B:THR118 4.6 10.8 1.0 OG B:SER117 4.6 11.1 0.1 CAR B:IW2128 4.7 18.8 0.5 CB B:THR119 4.8 10.6 1.0 OG B:SER117 5.0 14.8 0.5 CA B:THR119 5.0 10.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl128 b:13.9 occ:0.50 CLAC B:IW2128 0.0 13.9 0.5 CAN B:IW2128 1.7 11.7 0.5 CAH B:IW2128 2.7 12.1 0.5 CAS B:IW2128 2.7 13.2 0.5 CAL B:IW2128 3.1 13.5 0.5 CAK B:IW2128 3.7 17.2 0.5 CAF B:IW2128 4.0 12.5 0.5 CAM B:IW2128 4.0 12.6 0.5 CAG B:IW2128 4.5 13.3 0.5 CAI B:IW2128 4.6 18.6 0.5 CAR B:IW2128 4.7 18.8 0.5 CD2 B:LEU110 4.8 13.5 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