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Chlorine in PDB 2g9k: Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl

Protein crystallography data

The structure of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl, PDB code: 2g9k 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) 27.42 / 1.85
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 43.081, 85.461, 64.237, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 25.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl (pdb code 2g9k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl, PDB code: 2g9k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 2g9k

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Chlorine binding site 1 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:20.0
occ:0.50
 CL18 A:NE1501 0.0 20.0 0.5
C10 A:NE1501 1.8 19.2 0.5
C11 A:NE1501 2.7 21.0 0.5
C9 A:NE1501 2.8 21.8 0.5
CL17 A:NE1501 3.2 24.2 0.5
CE A:LYS15 3.4 33.9 1.0
CD A:LYS15 3.5 30.8 1.0
C12 A:NE1501 4.0 21.0 0.5
C8 A:NE1501 4.1 21.8 0.5
C7 A:NE1501 4.6 19.7 0.5
NZ A:LYS15 4.7 36.8 1.0
CG A:LYS15 4.8 26.2 1.0

Chlorine binding site 2 out of 10 in 2g9k

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Chlorine binding site 2 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:24.2
occ:0.50
 CL17 A:NE1501 0.0 24.2 0.5
C9 A:NE1501 1.7 21.8 0.5
C8 A:NE1501 2.7 21.8 0.5
C10 A:NE1501 2.7 19.2 0.5
CL16 A:NE1501 3.1 24.6 0.5
CL18 A:NE1501 3.2 20.0 0.5
C11 A:NE1501 4.0 21.0 0.5
C7 A:NE1501 4.0 19.7 0.5
CD A:LYS15 4.1 30.8 1.0
CG2 A:THR106 4.1 22.1 1.0
CB A:ALA108 4.3 21.1 1.0
C12 A:NE1501 4.5 21.0 0.5
CB A:LYS15 4.6 20.9 1.0
CG A:LYS15 4.7 26.2 1.0
CE A:LYS15 5.0 33.9 1.0

Chlorine binding site 3 out of 10 in 2g9k

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Chlorine binding site 3 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:24.6
occ:0.50
 CL16 A:NE1501 0.0 24.6 0.5
C8 A:NE1501 1.8 21.8 0.5
CB A:ALA108 2.5 21.1 1.0
C9 A:NE1501 2.7 21.8 0.5
C7 A:NE1501 2.8 19.7 0.5
C5 A:NE1501 2.9 21.3 0.5
CL17 A:NE1501 3.1 24.2 0.5
C4 A:NE1501 3.1 19.3 0.5
CG2 A:THR119 3.5 18.8 0.5
C6 A:NE1501 4.0 20.8 0.5
CA A:ALA108 4.0 19.9 1.0
C10 A:NE1501 4.1 19.2 0.5
C12 A:NE1501 4.1 21.0 0.5
C3 A:NE1501 4.3 21.2 0.5
C11 A:NE1501 4.6 21.0 0.5
CB A:THR119 4.7 19.8 0.5
N A:ALA108 4.7 20.0 1.0
CL13 A:NE1501 4.8 24.4 0.5
C A:ALA108 4.9 19.9 1.0
CG2 A:VAL121 4.9 24.0 1.0
CG2 A:THR119 5.0 19.3 0.5

Chlorine binding site 4 out of 10 in 2g9k

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Chlorine binding site 4 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:24.1
occ:0.50
 CL14 A:NE1501 0.0 24.1 0.5
C2 A:NE1501 1.8 20.5 0.5
C3 A:NE1501 2.7 21.2 0.5
C1 A:NE1501 2.8 19.8 0.5
O15 A:NE1501 3.0 19.5 0.5
C4 A:NE1501 4.0 19.3 0.5
C6 A:NE1501 4.0 20.8 0.5
CD2 A:LEU110 4.4 21.6 1.0
C5 A:NE1501 4.5 21.3 0.5
O A:HOH295 4.8 46.5 0.5

Chlorine binding site 5 out of 10 in 2g9k

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Chlorine binding site 5 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:24.4
occ:0.50
 CL13 A:NE1501 0.0 24.4 0.5
C6 A:NE1501 1.8 20.8 0.5
C5 A:NE1501 2.8 21.3 0.5
C1 A:NE1501 2.8 19.8 0.5
O15 A:NE1501 3.0 19.5 0.5
OG A:SER117 3.3 19.0 0.3
O A:SER117 3.5 20.1 1.0
OG1 A:THR119 3.5 21.0 0.5
O A:ALA108 3.6 19.5 1.0
N A:LEU110 3.7 18.0 1.0
C A:SER117 3.9 19.3 1.0
C A:ALA108 3.9 19.9 1.0
CB A:LEU110 3.9 17.4 1.0
N A:THR119 3.9 19.9 1.0
CA A:ALA109 4.0 19.2 1.0
C A:ALA109 4.0 19.3 1.0
CA A:THR118 4.0 20.3 1.0
CG2 A:THR119 4.1 18.8 0.5
C2 A:NE1501 4.1 20.5 0.5
CB A:THR119 4.1 19.8 0.5
C4 A:NE1501 4.1 19.3 0.5
N A:ALA109 4.1 19.1 1.0
CB A:SER117 4.2 19.1 0.3
N A:THR118 4.2 20.0 1.0
OG A:SER117 4.2 19.6 0.3
C A:THR118 4.2 20.1 1.0
CB A:SER117 4.2 19.3 0.3
CB A:ALA108 4.3 21.1 1.0
CB A:SER117 4.3 19.2 0.3
CB A:THR119 4.4 19.6 0.5
CA A:LEU110 4.5 17.8 1.0
C3 A:NE1501 4.6 21.2 0.5
CA A:SER117 4.7 19.4 1.0
CA A:THR119 4.7 19.5 1.0
CA A:ALA108 4.8 19.9 1.0
CL16 A:NE1501 4.8 24.6 0.5
O A:ALA109 4.8 20.6 1.0
O A:HOH295 4.8 46.5 0.5

Chlorine binding site 6 out of 10 in 2g9k

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Chlorine binding site 6 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:19.6
occ:0.50
 CL18 B:NE1500 0.0 19.6 0.5
C10 B:NE1500 1.8 19.8 0.5
C11 B:NE1500 2.7 21.4 0.5
C9 B:NE1500 2.8 22.0 0.5
CL17 B:NE1500 3.2 23.9 0.5
CE B:LYS15 3.4 35.4 1.0
CD B:LYS15 3.6 33.9 1.0
C12 B:NE1500 4.0 21.0 0.5
C8 B:NE1500 4.1 21.7 0.5
C7 B:NE1500 4.6 19.9 0.5
NZ B:LYS15 4.9 38.4 1.0

Chlorine binding site 7 out of 10 in 2g9k

Go back to Chlorine Binding Sites List in 2g9k
Chlorine binding site 7 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:23.9
occ:0.50
 CL17 B:NE1500 0.0 23.9 0.5
C9 B:NE1500 1.7 22.0 0.5
C8 B:NE1500 2.7 21.7 0.5
C10 B:NE1500 2.7 19.8 0.5
CL16 B:NE1500 3.1 25.4 0.5
CL18 B:NE1500 3.2 19.6 0.5
C11 B:NE1500 4.0 21.4 0.5
C7 B:NE1500 4.0 19.9 0.5
CG2 B:THR106 4.2 28.1 1.0
CB B:ALA108 4.4 23.3 1.0
C12 B:NE1500 4.5 21.0 0.5
CD B:LYS15 4.5 33.9 1.0
CG2 B:VAL121 4.5 31.3 1.0

Chlorine binding site 8 out of 10 in 2g9k

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Chlorine binding site 8 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


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-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:25.4
occ:0.50
 CL16 B:NE1500 0.0 25.4 0.5
C8 B:NE1500 1.8 21.7 0.5
C9 B:NE1500 2.8 22.0 0.5
C7 B:NE1500 2.8 19.9 0.5
C5 B:NE1500 3.0 21.1 0.5
C4 B:NE1500 3.1 20.1 0.5
CL17 B:NE1500 3.1 23.9 0.5
CB B:ALA108 3.2 23.3 1.0
CG2 B:THR119 3.2 21.8 0.5
OG1 B:THR119 3.3 23.5 0.5
C6 B:NE1500 4.1 20.1 0.5
C10 B:NE1500 4.1 19.8 0.5
C12 B:NE1500 4.1 21.0 0.5
C3 B:NE1500 4.3 21.2 0.5
CG2 B:VAL121 4.4 31.3 1.0
CA B:ALA108 4.6 22.6 1.0
C11 B:NE1500 4.6 21.4 0.5
CB B:THR119 4.6 21.2 0.5
CB B:THR119 4.7 21.0 0.5
CG2 B:THR119 4.8 20.3 0.5
CL13 B:NE1500 4.9 24.0 0.5

Chlorine binding site 9 out of 10 in 2g9k

Go back to Chlorine Binding Sites List in 2g9k
Chlorine binding site 9 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:23.4
occ:0.50
 CL14 B:NE1500 0.0 23.4 0.5
C2 B:NE1500 1.7 20.1 0.5
C3 B:NE1500 2.7 21.2 0.5
C1 B:NE1500 2.7 20.9 0.5
O15 B:NE1500 3.0 19.4 0.5
C4 B:NE1500 4.0 20.1 0.5
C6 B:NE1500 4.0 20.1 0.5
C5 B:NE1500 4.5 21.1 0.5
CD2 B:LEU110 4.5 25.2 1.0
O B:HOH294 4.6 32.4 0.5

Chlorine binding site 10 out of 10 in 2g9k

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Chlorine binding site 10 out of 10 in the Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Human Transthyretin (Ttr) Complexed with Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:24.0
occ:0.50
 CL13 B:NE1500 0.0 24.0 0.5
C6 B:NE1500 1.8 20.1 0.5
C1 B:NE1500 2.8 20.9 0.5
CG2 B:THR119 2.8 20.3 0.5
C5 B:NE1500 2.8 21.1 0.5
O15 B:NE1500 3.0 19.4 0.5
OG B:SER117 3.1 16.8 0.3
CG2 B:THR119 3.5 21.8 0.5
O B:SER117 3.5 18.3 1.0
OG B:SER117 3.7 18.6 0.3
C B:SER117 3.7 17.8 1.0
N B:THR119 3.9 19.7 1.0
O B:ALA108 3.9 22.7 1.0
CB B:SER117 3.9 18.1 0.3
CB B:SER117 3.9 18.0 0.3
CB B:SER117 3.9 17.9 0.3
CA B:THR118 4.0 19.6 1.0
CB B:LEU110 4.0 21.1 1.0
N B:THR118 4.0 18.7 1.0
C B:THR118 4.0 20.1 1.0
CB B:THR119 4.0 21.2 0.5
N B:LEU110 4.1 21.2 1.0
CB B:THR119 4.1 21.0 0.5
C2 B:NE1500 4.1 20.1 0.5
C4 B:NE1500 4.1 20.1 0.5
OG1 B:THR119 4.3 23.5 0.5
C B:ALA108 4.3 22.3 1.0
O B:HOH294 4.4 32.4 0.5
CA B:SER117 4.5 18.0 1.0
C B:ALA109 4.5 22.1 1.0
CA B:ALA109 4.6 21.7 1.0
CA B:THR119 4.6 20.9 1.0
C3 B:NE1500 4.6 21.2 0.5
CA B:LEU110 4.7 21.1 1.0
O B:THR118 4.7 20.2 1.0
N B:ALA109 4.7 22.0 1.0
CB B:ALA108 4.7 23.3 1.0
CL16 B:NE1500 4.9 25.4 0.5

Reference:

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
Page generated: Sat Dec 12 09:05:53 2020

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