Chlorine in PDB 2g5u: Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl

The structure of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl, PDB code: 2g5u 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)	27.52 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.239, 85.841, 64.793, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22

The binding sites of Chlorine atom in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl (pdb code 2g5u). 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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl, PDB code: 2g5u:
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-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl240 b:52.4 occ:0.50 CL1 A:PCQ240 0.0 52.4 0.5 C3 A:PCQ240 1.5 51.9 0.5 C2 A:PCQ240 2.5 51.0 0.5 C4 A:PCQ240 2.5 52.0 0.5 O1 A:PCQ240 2.9 52.9 0.5 C1 A:PCQ240 3.8 50.3 0.5 C5 A:PCQ240 3.8 51.7 0.5 CD A:LYS15 4.0 26.1 1.0 CB A:ALA108 4.3 15.3 1.0 C6 A:PCQ240 4.3 50.8 0.5 CG2 A:THR106 4.4 18.9 1.0 CE A:LYS15 4.6 29.8 1.0 CG A:LYS15 4.6 21.0 1.0 CB A:LYS15 4.7 15.6 1.0 C1' A:PCQ240 4.9 48.5 0.5

Chlorine binding site 2 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl240 b:52.0 occ:0.50 CL2 A:PCQ240 0.0 52.0 0.5 C5 A:PCQ240 1.5 51.7 0.5 C6 A:PCQ240 2.5 50.8 0.5 C4 A:PCQ240 2.5 52.0 0.5 O1 A:PCQ240 2.9 52.9 0.5 C3 A:PCQ240 3.8 51.9 0.5 C1 A:PCQ240 3.8 50.3 0.5 CE A:LYS15 3.9 29.8 1.0 C2 A:PCQ240 4.3 51.0 0.5 CD1 A:LEU17 4.3 19.0 1.0 NZ A:LYS15 4.9 29.8 1.0 C1' A:PCQ240 4.9 48.5 0.5

Chlorine binding site 3 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl240 b:46.6 occ:0.50 CL3 A:PCQ240 0.0 46.6 0.5 C3' A:PCQ240 1.5 47.3 0.5 C4' A:PCQ240 2.5 46.6 0.5 C2' A:PCQ240 2.5 47.8 0.5 O1' A:PCQ240 2.8 46.6 0.5 C5' A:PCQ240 3.8 47.2 0.5 C1' A:PCQ240 3.8 48.5 0.5 C6' A:PCQ240 4.3 47.8 0.5 O A:HOH291 4.5 51.0 0.5 CD2 A:LEU110 4.9 19.9 1.0 C1 A:PCQ240 5.0 50.3 0.5

Chlorine binding site 4 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl240 b:46.6 occ:0.50 CL4 A:PCQ240 0.0 46.6 0.5 C5' A:PCQ240 1.5 47.2 0.5 C4' A:PCQ240 2.5 46.6 0.5 C6' A:PCQ240 2.5 47.8 0.5 O1' A:PCQ240 2.8 46.6 0.5 OG A:SER117 3.3 14.4 0.3 N A:LEU110 3.5 12.4 1.0 CB A:LEU110 3.5 12.9 1.0 C3' A:PCQ240 3.8 47.3 0.5 O A:SER117 3.8 14.9 1.0 C1' A:PCQ240 3.8 48.5 0.5 C A:ALA109 3.9 13.4 1.0 OG1 A:THR119 4.1 16.3 0.5 O A:ALA108 4.1 14.9 1.0 CA A:LEU110 4.1 12.8 1.0 C A:SER117 4.1 15.4 1.0 CA A:ALA109 4.1 12.1 1.0 CB A:SER117 4.2 16.9 0.3 CB A:SER117 4.2 16.8 0.3 C A:ALA108 4.3 14.3 1.0 OG A:SER117 4.3 18.3 0.3 C2' A:PCQ240 4.3 47.8 0.5 CG2 A:THR119 4.3 12.3 0.5 CB A:SER117 4.3 16.4 0.3 N A:ALA109 4.4 12.6 1.0 O A:HOH291 4.4 51.0 0.5 CB A:ALA108 4.5 15.3 1.0 CA A:THR118 4.5 15.4 1.0 N A:THR118 4.5 14.7 1.0 N A:THR119 4.6 14.3 1.0 O A:ALA109 4.6 13.8 1.0 C A:THR118 4.7 15.8 1.0 CG A:LEU110 4.8 15.8 1.0 CD2 A:LEU110 4.8 19.9 1.0 CB A:THR119 4.8 13.2 0.5 CA A:SER117 4.8 15.3 1.0 CB A:THR119 4.9 16.3 0.5 C1 A:PCQ240 5.0 50.3 0.5

Chlorine binding site 5 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl239 b:45.8 occ:0.50 CL1 B:PCQ239 0.0 45.8 0.5 C3 B:PCQ239 1.5 47.2 0.5 C4 B:PCQ239 2.5 47.4 0.5 C2 B:PCQ239 2.5 47.4 0.5 O1 B:PCQ239 2.8 48.3 0.5 C5 B:PCQ239 3.8 47.6 0.5 C1 B:PCQ239 3.8 47.6 0.5 C6 B:PCQ239 4.3 47.7 0.5 CD2 B:LEU110 4.6 22.5 1.0 O B:HOH251 4.7 30.2 0.5 C1' B:PCQ239 5.0 48.7 0.5

Chlorine binding site 6 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl239 b:47.4 occ:0.50 CL2 B:PCQ239 0.0 47.4 0.5 C5 B:PCQ239 1.5 47.6 0.5 C6 B:PCQ239 2.5 47.7 0.5 C4 B:PCQ239 2.5 47.4 0.5 O1 B:PCQ239 2.9 48.3 0.5 OG1 B:THR119 3.2 16.0 0.5 OG B:SER117 3.4 17.6 0.3 CG2 B:THR119 3.8 16.1 0.5 C3 B:PCQ239 3.8 47.2 0.5 C1 B:PCQ239 3.8 47.6 0.5 O B:SER117 3.9 14.6 1.0 CB B:THR119 4.0 17.6 0.5 N B:THR119 4.0 16.0 1.0 CB B:LEU110 4.1 14.8 1.0 C B:SER117 4.1 16.1 1.0 OG B:SER117 4.1 19.7 0.3 CB B:THR119 4.2 17.6 0.5 O B:ALA108 4.2 17.2 1.0 CA B:THR118 4.2 16.5 1.0 C B:THR118 4.2 16.5 1.0 N B:LEU110 4.2 14.2 1.0 CB B:SER117 4.3 17.8 0.3 C2 B:PCQ239 4.3 47.4 0.5 CB B:SER117 4.3 17.6 0.3 CB B:SER117 4.3 17.5 0.3 N B:THR118 4.3 14.6 1.0 C B:ALA108 4.5 16.6 1.0 O B:HOH251 4.6 30.2 0.5 CB B:ALA108 4.6 17.4 1.0 C B:ALA109 4.7 15.9 1.0 CA B:THR119 4.7 16.9 1.0 CA B:ALA109 4.8 15.5 1.0 CA B:LEU110 4.8 14.8 1.0 N B:ALA109 4.8 16.5 1.0 CA B:SER117 4.9 16.1 1.0 O B:THR118 4.9 16.3 1.0 C1' B:PCQ239 5.0 48.7 0.5

Chlorine binding site 7 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl239 b:49.8 occ:0.50 CL3 B:PCQ239 0.0 49.8 0.5 C3' B:PCQ239 1.5 49.8 0.5 C2' B:PCQ239 2.5 49.6 0.5 C4' B:PCQ239 2.5 49.8 0.5 O1' B:PCQ239 2.9 50.7 0.5 C5' B:PCQ239 3.8 49.7 0.5 C1' B:PCQ239 3.8 48.7 0.5 CG2 B:THR106 4.1 22.7 1.0 CB B:ALA108 4.1 17.4 1.0 CD B:LYS15 4.1 29.0 1.0 C6' B:PCQ239 4.3 49.6 0.5 CG2 B:VAL121 4.7 24.7 1.0 CB B:LYS15 4.9 19.5 1.0 C1 B:PCQ239 4.9 47.6 0.5

Chlorine binding site 8 out of 8 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-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-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl239 b:49.7 occ:0.50 CL4 B:PCQ239 0.0 49.7 0.5 C5' B:PCQ239 1.5 49.7 0.5 C6' B:PCQ239 2.5 49.6 0.5 C4' B:PCQ239 2.5 49.8 0.5 O1' B:PCQ239 2.9 50.7 0.5 C3' B:PCQ239 3.8 49.8 0.5 C1' B:PCQ239 3.8 48.7 0.5 CE B:LYS15 4.0 30.9 1.0 CD1 B:LEU17 4.2 21.2 1.0 C2' B:PCQ239 4.3 49.6 0.5 CD B:LYS15 4.8 29.0 1.0 C1 B:PCQ239 4.9 47.6 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