Chlorine in PDB 2gab: Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl

The structure of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl, PDB code: 2gab was solved by S.K.Palaninathan, C.Smith, S.H.Safe, J.W.Kelly, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.51 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.459, 86.197, 65.488, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 23.8

The binding sites of Chlorine atom in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl (pdb code 2gab). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl, PDB code: 2gab:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:23.1 occ:0.50 CL17 A:NE2502 0.0 23.1 0.5 C9 A:NE2502 1.7 21.2 0.5 C10 A:NE2502 2.7 19.4 0.5 C8 A:NE2502 2.7 20.6 0.5 CL16 A:NE2502 3.2 19.7 0.5 C11 A:NE2502 4.0 21.0 0.5 C7 A:NE2502 4.0 18.5 0.5 CG2 A:THR106 4.0 23.1 1.0 CB A:ALA108 4.3 16.9 1.0 C12 A:NE2502 4.4 20.5 0.5 CD A:LYS15 4.5 25.4 1.0 CG2 A:VAL121 4.5 24.9 1.0

Chlorine binding site 2 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:19.7 occ:0.50 CL16 A:NE2502 0.0 19.7 0.5 C10 A:NE2502 1.8 19.4 0.5 C11 A:NE2502 2.7 21.0 0.5 C9 A:NE2502 2.8 21.2 0.5 CL17 A:NE2502 3.2 23.1 0.5 CD A:LYS15 3.7 25.4 1.0 CE A:LYS15 3.8 28.7 1.0 C12 A:NE2502 4.0 20.5 0.5 C8 A:NE2502 4.1 20.6 0.5 C7 A:NE2502 4.6 18.5 0.5 NZ A:LYS15 4.8 33.6 1.0

Chlorine binding site 3 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:23.2 occ:0.50 CL14 A:NE2502 0.0 23.2 0.5 C5 A:NE2502 1.7 19.8 0.5 C6 A:NE2502 2.7 19.0 0.5 C4 A:NE2502 2.7 19.8 0.5 O15 A:NE2502 3.0 19.0 0.5 OG1 A:THR119 3.1 14.2 0.5 OG A:SER117 3.4 17.8 0.3 CG2 A:THR119 3.6 17.2 0.5 O A:SER117 3.7 16.1 1.0 O A:ALA108 3.9 19.3 1.0 N A:THR119 3.9 16.4 1.0 C1 A:NE2502 3.9 19.8 0.5 C A:SER117 4.0 17.2 1.0 C3 A:NE2502 4.0 18.7 0.5 CB A:THR119 4.0 16.6 0.5 CB A:LEU110 4.0 16.1 1.0 CA A:THR118 4.1 17.5 1.0 CB A:THR119 4.1 16.3 0.5 C A:THR118 4.1 17.4 1.0 OG A:SER117 4.1 19.3 0.3 N A:LEU110 4.1 15.7 1.0 CB A:SER117 4.2 18.5 0.3 N A:THR118 4.2 15.8 1.0 C A:ALA108 4.2 17.6 1.0 CB A:SER117 4.3 18.6 0.3 CB A:SER117 4.3 18.4 0.3 C2 A:NE2502 4.4 19.6 0.5 C A:ALA109 4.5 16.8 1.0 CB A:ALA108 4.5 16.9 1.0 CA A:ALA109 4.5 16.6 1.0 N A:ALA109 4.5 17.4 1.0 CA A:THR119 4.6 16.1 1.0 O A:HOH517 4.7 25.8 0.5 CA A:LEU110 4.7 16.1 1.0 CA A:SER117 4.8 17.0 1.0 O A:THR118 4.8 17.1 1.0

Chlorine binding site 4 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:23.2 occ:0.50 CL13 A:NE2502 0.0 23.2 0.5 C1 A:NE2502 1.8 19.8 0.5 C6 A:NE2502 2.7 19.0 0.5 C2 A:NE2502 2.8 19.6 0.5 O15 A:NE2502 2.9 19.0 0.5 C5 A:NE2502 4.0 19.8 0.5 C3 A:NE2502 4.1 18.7 0.5 O A:HOH517 4.5 25.8 0.5 CD2 A:LEU110 4.5 19.5 1.0 C4 A:NE2502 4.5 19.8 0.5

Chlorine binding site 5 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:23.7 occ:0.50 CL17 B:NE2501 0.0 23.7 0.5 C9 B:NE2501 1.7 20.5 0.5 C10 B:NE2501 2.7 18.5 0.5 C8 B:NE2501 2.7 21.8 0.5 CL16 B:NE2501 3.2 19.5 0.5 C11 B:NE2501 3.9 19.8 0.5 CD B:LYS15 4.0 21.9 1.0 C7 B:NE2501 4.0 19.1 0.5 CG2 B:THR106 4.2 19.4 1.0 CB B:ALA108 4.4 15.9 1.0 C12 B:NE2501 4.4 21.3 0.5 CB B:LYS15 4.7 17.9 1.0 CG B:LYS15 4.7 20.7 1.0 CE B:LYS15 4.8 28.8 1.0

Chlorine binding site 6 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:19.5 occ:0.50 CL16 B:NE2501 0.0 19.5 0.5 C10 B:NE2501 1.8 18.5 0.5 C11 B:NE2501 2.7 19.8 0.5 C9 B:NE2501 2.8 20.5 0.5 CE B:LYS15 3.0 28.8 1.0 CL17 B:NE2501 3.2 23.7 0.5 CD B:LYS15 3.3 21.9 1.0 C12 B:NE2501 4.0 21.3 0.5 C8 B:NE2501 4.1 21.8 0.5 NZ B:LYS15 4.4 31.2 1.0 C7 B:NE2501 4.6 19.1 0.5 CG B:LYS15 4.7 20.7 1.0

Chlorine binding site 7 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:24.9 occ:0.50 CL14 B:NE2501 0.0 24.9 0.5 C5 B:NE2501 1.7 19.8 0.5 C6 B:NE2501 2.7 18.7 0.5 C4 B:NE2501 2.7 20.1 0.5 O15 B:NE2501 3.0 19.2 0.5 OG1 B:THR119 3.4 15.9 0.5 OG B:SER117 3.4 17.2 0.3 O B:SER117 3.8 16.6 1.0 CG2 B:THR119 3.9 14.7 0.5 O B:ALA108 3.9 16.6 1.0 C1 B:NE2501 4.0 19.5 0.5 N B:LEU110 4.0 14.3 1.0 N B:THR119 4.0 15.5 1.0 C3 B:NE2501 4.0 18.7 0.5 CB B:LEU110 4.0 14.4 1.0 C B:ALA108 4.1 15.9 1.0 C B:SER117 4.1 17.1 1.0 CB B:THR119 4.2 15.3 0.5 CB B:THR119 4.3 15.4 0.5 CA B:THR118 4.3 16.7 1.0 CB B:ALA108 4.3 15.9 1.0 CB B:SER117 4.3 18.2 0.3 C B:THR118 4.3 17.2 1.0 C B:ALA109 4.3 15.6 1.0 CB B:SER117 4.3 18.2 0.3 CA B:ALA109 4.4 14.8 1.0 CB B:SER117 4.4 17.9 0.3 N B:THR118 4.4 16.1 1.0 C2 B:NE2501 4.4 19.8 0.5 N B:ALA109 4.5 14.4 1.0 OG B:SER117 4.5 20.3 0.3 CA B:LEU110 4.6 13.7 1.0 CA B:THR119 4.7 15.1 1.0 CA B:ALA108 4.9 15.3 1.0 CA B:SER117 4.9 17.1 1.0 O B:HOH525 4.9 41.5 0.5

Chlorine binding site 8 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:21.2 occ:0.50 CL13 B:NE2501 0.0 21.2 0.5 C1 B:NE2501 1.8 19.5 0.5 C6 B:NE2501 2.7 18.7 0.5 C2 B:NE2501 2.8 19.8 0.5 O15 B:NE2501 2.9 19.2 0.5 C5 B:NE2501 4.0 19.8 0.5 C3 B:NE2501 4.1 18.7 0.5 C4 B:NE2501 4.5 20.1 0.5 CD2 B:LEU110 4.6 22.3 1.0 O B:HOH525 4.9 41.5 0.5

H.E.Purkey, S.K.Palaninathan, K.C.Kent, C.Smith, S.H.Safe, J.C.Sacchettini, J.W.Kelly. Hydroxylated Polychlorinated Biphenyls Selectively Bind Transthyretin in Blood and Inhibit Amyloidogenesis: Rationalizing Rodent Pcb Toxicity Chem.Biol. V. 11 1719 2004.
ISSN: ISSN 1074-5521
PubMed: 15610856
DOI: 10.1016/J.CHEMBIOL.2004.10.009