Chlorine in PDB 6grp: Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)

Protein crystallography data

The structure of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P), PDB code: 6grp was solved by C.Grundstrom, J.Zhang, A.Olofsson, P.L.Andersson, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.28 / 1.60
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 85.430, 42.820, 64.771, 90.00, 90.00, 90.00
R / Rfree (%) 14.6 / 18.7

Other elements in 6grp:

The structure of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) (pdb code 6grp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P), PDB code: 6grp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 6grp

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Chlorine binding site 1 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:38.9
occ:0.50
 CL8 A:F4Z201 0.0 38.9 0.5
C07 A:F4Z201 1.7 33.9 0.5
CL8 A:F4Z202 1.9 66.0 0.5
C06 A:F4Z201 2.7 30.5 0.5
C01 A:F4Z201 2.7 31.8 0.5
O A:HOH419 2.8 30.6 0.5
CL9 A:F4Z201 3.1 29.0 0.5
C07 A:F4Z202 3.3 65.2 0.5
CB A:ALA108 3.6 14.8 1.0
C01 A:F4Z202 3.9 65.2 0.5
N05 A:F4Z201 3.9 29.7 0.5
C02 A:F4Z201 4.0 28.0 0.5
CD1 A:LEU17 4.1 20.2 1.0
C06 A:F4Z202 4.4 64.8 0.5
C03 A:F4Z201 4.5 29.7 0.5
N A:ALA109 4.6 10.6 1.0
C A:ALA108 4.7 12.3 1.0
O A:ALA109 4.7 11.8 1.0
CA A:ALA108 4.7 11.6 1.0
CL9 A:F4Z202 4.8 63.7 0.5
C A:ALA109 4.8 10.2 1.0
CG2 A:THR119 4.8 18.7 1.0
CG A:LEU17 4.9 14.3 1.0
CB A:LEU110 4.9 10.3 1.0

Chlorine binding site 2 out of 12 in 6grp

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Chlorine binding site 2 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:29.0
occ:0.50
 CL9 A:F4Z201 0.0 29.0 0.5
C06 A:F4Z201 1.7 30.5 0.5
N05 A:F4Z201 2.6 29.7 0.5
C07 A:F4Z201 2.6 33.9 0.5
CL8 A:F4Z201 3.1 38.9 0.5
O A:SER117 3.4 12.1 0.5
O A:ALA108 3.5 12.6 1.0
O A:SER117 3.5 11.9 0.5
C A:ALA108 3.7 12.3 1.0
N A:LEU110 3.7 9.3 1.0
CA A:ALA109 3.7 11.7 1.0
N A:ALA109 3.8 10.6 1.0
OG A:SER117 3.8 15.3 0.5
N A:THR119 3.8 9.3 1.0
CA A:THR118 3.8 11.9 1.0
C A:SER117 3.8 11.2 0.5
C A:ALA109 3.8 10.2 1.0
C A:SER117 3.9 11.6 0.5
C03 A:F4Z201 3.9 29.7 0.5
C01 A:F4Z201 3.9 31.8 0.5
OG A:SER117 4.0 14.5 0.5
CG2 A:THR119 4.0 18.7 1.0
C A:THR118 4.0 12.1 1.0
N A:THR118 4.1 10.9 1.0
CB A:ALA108 4.1 14.8 1.0
CB A:LEU110 4.2 10.3 1.0
C02 A:F4Z201 4.4 28.0 0.5
CB A:SER117 4.4 13.3 0.5
CB A:THR119 4.4 14.7 1.0
CA A:ALA108 4.5 11.6 1.0
CA A:LEU110 4.5 9.4 1.0
CL8 A:F4Z202 4.6 66.0 0.5
O A:ALA109 4.6 11.8 1.0
CB A:SER117 4.7 15.2 0.5
CA A:THR119 4.7 10.6 1.0
CA A:SER117 4.8 11.9 0.5
O A:HOH419 4.8 30.6 0.5
O04 A:F4Z201 4.8 32.1 0.5
CA A:SER117 4.9 12.8 0.5
O A:THR118 4.9 13.9 1.0

Chlorine binding site 3 out of 12 in 6grp

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Chlorine binding site 3 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:24.3
occ:0.50
 CL1 A:F4Z201 0.0 24.3 0.5
C02 A:F4Z201 1.7 28.0 0.5
C01 A:F4Z201 2.7 31.8 0.5
C03 A:F4Z201 2.7 29.7 0.5
O04 A:F4Z201 3.0 32.1 0.5
N05 A:F4Z201 3.9 29.7 0.5
C07 A:F4Z201 4.0 33.9 0.5
CD2 A:LEU110 4.2 15.7 1.0
C06 A:F4Z201 4.4 30.5 0.5

Chlorine binding site 4 out of 12 in 6grp

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Chlorine binding site 4 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:66.0
occ:0.50
 CL8 A:F4Z202 0.0 66.0 0.5
C07 A:F4Z202 1.7 65.2 0.5
CL8 A:F4Z201 1.9 38.9 0.5
C06 A:F4Z202 2.7 64.8 0.5
C01 A:F4Z202 2.7 65.2 0.5
CL9 A:F4Z202 3.1 63.7 0.5
C07 A:F4Z201 3.2 33.9 0.5
O A:HOH419 3.6 30.6 0.5
CB A:ALA108 3.6 14.8 1.0
C01 A:F4Z201 3.8 31.8 0.5
N05 A:F4Z202 4.0 65.5 0.5
C02 A:F4Z202 4.0 65.7 0.5
C06 A:F4Z201 4.2 30.5 0.5
C03 A:F4Z202 4.6 65.6 0.5
CL9 A:F4Z201 4.6 29.0 0.5
CG2 A:THR119 4.6 18.7 1.0
CD1 A:LEU17 4.8 20.2 1.0

Chlorine binding site 5 out of 12 in 6grp

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Chlorine binding site 5 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:63.7
occ:0.50
 CL9 A:F4Z202 0.0 63.7 0.5
C06 A:F4Z202 1.7 64.8 0.5
N05 A:F4Z202 2.6 65.5 0.5
C07 A:F4Z202 2.7 65.2 0.5
CL8 A:F4Z202 3.1 66.0 0.5
CB A:ALA108 3.7 14.8 1.0
C03 A:F4Z202 3.9 65.6 0.5
C01 A:F4Z202 3.9 65.2 0.5
CG2 A:THR106 4.2 17.9 1.0
CG2 A:VAL121 4.2 22.8 1.0
C02 A:F4Z202 4.4 65.7 0.5
CL8 A:F4Z201 4.8 38.9 0.5
O04 A:F4Z202 4.9 65.5 0.5
O A:HOH354 4.9 34.0 1.0
CA A:ALA108 5.0 11.6 1.0

Chlorine binding site 6 out of 12 in 6grp

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Chlorine binding site 6 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:66.2
occ:0.50
 CL1 A:F4Z202 0.0 66.2 0.5
C02 A:F4Z202 1.7 65.7 0.5
O A:HOH432 2.7 37.3 1.0
C01 A:F4Z202 2.7 65.2 0.5
C03 A:F4Z202 2.7 65.6 0.5
O04 A:F4Z202 3.0 65.5 0.5
NZ A:LYS15 3.4 32.8 1.0
CE A:LYS15 3.6 28.6 1.0
N05 A:F4Z202 3.9 65.5 0.5
C07 A:F4Z202 4.0 65.2 0.5
C06 A:F4Z202 4.4 64.8 0.5
CD A:LYS15 4.5 23.0 1.0
CD1 A:LEU17 4.5 20.2 1.0
CD2 A:LEU17 4.9 17.3 1.0

Chlorine binding site 7 out of 12 in 6grp

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Chlorine binding site 7 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:59.7
occ:0.50
 CL8 B:F4Z201 0.0 59.7 0.5
C07 B:F4Z201 1.7 57.8 0.5
CL8 B:F4Z202 2.1 40.3 0.5
C06 B:F4Z201 2.7 57.1 0.5
C01 B:F4Z201 2.7 56.9 0.5
C07 B:F4Z202 3.2 35.0 0.5
CL9 B:F4Z201 3.2 57.4 0.5
CB B:ALA108 3.3 15.1 1.0
CG2 B:THR119 3.7 10.9 0.5
C01 B:F4Z202 3.9 33.5 0.5
C06 B:F4Z202 4.0 31.4 0.5
C02 B:F4Z201 4.0 56.4 0.5
N05 B:F4Z201 4.0 56.8 0.5
CL9 B:F4Z202 4.2 27.7 0.5
C03 B:F4Z201 4.6 56.9 0.5
CB B:THR119 4.7 17.9 0.5
CA B:ALA108 4.8 12.6 1.0
OG1 B:THR119 4.9 19.3 0.5

Chlorine binding site 8 out of 12 in 6grp

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Chlorine binding site 8 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:57.4
occ:0.50
 CL9 B:F4Z201 0.0 57.4 0.5
C06 B:F4Z201 1.7 57.1 0.5
N05 B:F4Z201 2.6 56.8 0.5
C07 B:F4Z201 2.7 57.8 0.5
CL8 B:F4Z201 3.2 59.7 0.5
CG2 B:VAL121 3.3 20.0 1.0
CB B:ALA108 3.5 15.1 1.0
CG2 B:THR106 3.8 18.7 1.0
C03 B:F4Z201 3.9 56.9 0.5
C01 B:F4Z201 3.9 56.9 0.5
CB B:VAL121 4.3 17.4 1.0
C02 B:F4Z201 4.4 56.4 0.5
CB B:THR106 4.6 16.3 1.0
CG2 B:THR119 4.8 10.9 0.5
CA B:ALA108 4.8 12.6 1.0
CL8 B:F4Z202 4.9 40.3 0.5
O04 B:F4Z201 4.9 57.0 0.5
O B:HOH310 5.0 35.2 1.0

Chlorine binding site 9 out of 12 in 6grp

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Chlorine binding site 9 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:55.6
occ:0.50
 CL1 B:F4Z201 0.0 55.6 0.5
C02 B:F4Z201 1.7 56.4 0.5
C01 B:F4Z201 2.7 56.9 0.5
C03 B:F4Z201 2.7 56.9 0.5
O B:HOH392 2.9 48.6 1.0
O04 B:F4Z201 3.0 57.0 0.5
O B:HOH351 3.4 52.5 1.0
N05 B:F4Z201 4.0 56.8 0.5
C07 B:F4Z201 4.0 57.8 0.5
CD1 B:LEU17 4.0 20.8 1.0
CE B:LYS15 4.2 26.7 1.0
NZ B:LYS15 4.2 32.4 1.0
C06 B:F4Z201 4.4 57.1 0.5
CD B:LYS15 4.8 21.5 0.6

Chlorine binding site 10 out of 12 in 6grp

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Chlorine binding site 10 out of 12 in the Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Human Transthyretin in Complex with 3,5,6- Trichloro-2-Pyridinol (TC2P) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:40.3
occ:0.50
 CL8 B:F4Z202 0.0 40.3 0.5
C07 B:F4Z202 1.7 35.0 0.5
CL8 B:F4Z201 2.1 59.7 0.5
C06 B:F4Z202 2.7 31.4 0.5
C01 B:F4Z202 2.7 33.5 0.5
C07 B:F4Z201 3.0 57.8 0.5
CL9 B:F4Z202 3.2 27.7 0.5
C01 B:F4Z201 3.2 56.9 0.5
CB B:ALA108 3.6 15.1 1.0
C02 B:F4Z202 4.0 32.7 0.5
N05 B:F4Z202 4.0 32.4 0.5
CD1 B:LEU17 4.1 20.8 1.0
C06 B:F4Z201 4.1 57.1 0.5
C02 B:F4Z201 4.4 56.4 0.5
C03 B:F4Z202 4.5 33.2 0.5
CG2 B:THR119 4.7 10.9 0.5
C B:ALA108 4.8 12.8 1.0
CA B:ALA108 4.8 12.6 1.0
N B:ALA109 4.8 13.4 1.0
CL9 B:F4Z201 4.9 57.4 0.5
CB B:LEU110 4.9 11.8 1.0
CG B:LEU17 4.9 17.0 1.0
C B:ALA109 5.0 12.0 1.0

Reference:

J.Zhang, C.Grundstrom, K.Brannstrom, I.Iakovleva, M.Lindberg, A.Olofsson, P.L.Andersson, A.E.Sauer-Eriksson. Interspecies Variation Between Fish and Human Transthyretins in Their Binding of Thyroid-Disrupting Chemicals. Environ. Sci. Technol. V. 52 11865 2018.
ISSN: ISSN 1520-5851
PubMed: 30226982
DOI: 10.1021/ACS.EST.8B03581
Page generated: Sat Dec 12 13:02:36 2020

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