Chlorine in PDB 6gr7: Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T)

The structure of Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T), PDB code: 6gr7 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)	42.70 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.878, 85.486, 64.488, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 18.8

The binding sites of Chlorine atom in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T) (pdb code 6gr7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T), PDB code: 6gr7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T)


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 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:39.6 occ:0.41 CL1 A:F52201 0.0 39.6 0.4 C08 A:F52201 1.7 44.3 0.4 C07 A:F52201 2.6 38.1 0.4 C10 A:F52201 2.7 37.2 0.4 CL2 A:F52201 3.2 39.5 0.4 O A:ALA109 3.2 15.4 1.0 C A:ALA109 3.5 13.7 1.0 N A:ALA109 3.5 13.5 1.0 CG A:LEU17 3.7 16.1 1.0 CB A:ALA108 3.7 20.2 1.0 CD1 A:LEU17 3.7 20.0 1.0 C06 A:F52201 3.9 33.8 0.4 C12 A:F52201 4.0 42.0 0.4 N A:LEU110 4.0 12.3 1.0 O A:HOH398 4.1 24.8 0.6 CA A:ALA109 4.1 13.2 1.0 CB A:LEU17 4.1 13.7 1.0 C A:ALA108 4.1 15.5 1.0 O A:LYS15 4.1 15.3 1.0 CA A:ALA108 4.3 15.1 1.0 N A:LEU17 4.3 12.1 1.0 CA A:LEU110 4.4 12.4 1.0 CB A:LEU110 4.4 14.6 1.0 C13 A:F52201 4.5 40.9 0.4 C A:LYS15 4.8 14.6 1.0 O01 A:F52201 4.8 40.0 0.4 CA A:LEU17 4.8 11.3 1.0 C A:VAL16 4.9 11.7 1.0 CA A:VAL16 4.9 11.3 1.0 O A:ALA108 4.9 16.0 1.0 CD2 A:LEU17 5.0 17.7 1.0 CG A:LYS15 5.0 23.9 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T)


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 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:39.5 occ:0.41 CL2 A:F52201 0.0 39.5 0.4 O A:HOH398 0.9 24.8 0.6 C10 A:F52201 1.7 37.2 0.4 C12 A:F52201 2.7 42.0 0.4 C08 A:F52201 2.7 44.3 0.4 CL1 A:F52201 3.2 39.6 0.4 N A:LEU110 3.7 12.3 1.0 CB A:LEU110 3.8 14.6 1.0 O A:SER117 3.9 17.6 1.0 C A:ALA109 3.9 13.7 1.0 C07 A:F52201 4.0 38.1 0.4 C13 A:F52201 4.0 40.9 0.4 C A:ALA108 4.0 15.5 1.0 O A:ALA108 4.0 16.0 1.0 CA A:ALA109 4.0 13.2 1.0 N A:ALA109 4.0 13.5 1.0 CB A:ALA108 4.1 20.2 1.0 C A:SER117 4.3 15.4 1.0 CA A:LEU110 4.4 12.4 1.0 CG2 A:THR119 4.4 22.1 1.0 N A:THR119 4.5 13.6 1.0 C06 A:F52201 4.5 33.8 0.4 CA A:THR118 4.5 13.7 1.0 CB A:SER117 4.6 17.1 1.0 O A:ALA109 4.6 15.4 1.0 N A:THR118 4.7 13.4 1.0 CA A:ALA108 4.7 15.1 1.0 C A:THR118 4.8 14.9 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T)


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 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:47.5 occ:0.41 CL3 A:F52201 0.0 47.5 0.4 C13 A:F52201 1.7 40.9 0.4 C06 A:F52201 2.7 33.8 0.4 C12 A:F52201 2.7 42.0 0.4 O05 A:F52201 2.9 42.1 0.4 C04 A:F52201 3.3 38.0 0.4 C07 A:F52201 4.0 38.1 0.4 C10 A:F52201 4.0 37.2 0.4 C08 A:F52201 4.5 44.3 0.4 C02 A:F52201 4.5 43.8 0.4

Chlorine binding site 4 out of 6 in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T)


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 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:70.3 occ:0.43 CL1 B:F52201 0.0 70.3 0.4 C08 B:F52201 1.7 50.1 0.4 C07 B:F52201 2.7 50.0 0.4 C10 B:F52201 2.7 37.6 0.4 O B:HOH391 2.7 29.7 0.6 CL2 B:F52201 3.2 52.1 0.4 C B:ALA109 3.2 14.2 1.0 O B:ALA109 3.2 16.1 1.0 N B:ALA109 3.4 13.8 1.0 N B:LEU110 3.5 13.4 1.0 CB B:ALA108 3.6 20.3 1.0 CA B:ALA109 3.7 13.2 1.0 CB B:LEU110 3.8 14.4 1.0 C B:ALA108 3.8 16.5 1.0 CA B:LEU110 3.9 13.8 1.0 C06 B:F52201 4.0 48.6 0.4 CD1 B:LEU17 4.0 21.4 1.0 C12 B:F52201 4.0 46.1 0.4 CG B:LEU17 4.1 16.6 1.0 CA B:ALA108 4.2 17.0 1.0 CB B:LEU17 4.4 14.7 1.0 O B:ALA108 4.5 17.3 1.0 C13 B:F52201 4.5 48.4 0.4 O B:LYS15 4.6 16.2 1.0 N B:LEU17 4.7 13.6 1.0 CG B:LEU110 5.0 15.8 1.0 CD1 B:LEU110 5.0 16.0 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T)


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 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:52.1 occ:0.43 CL2 B:F52201 0.0 52.1 0.4 O B:HOH391 1.3 29.7 0.6 C10 B:F52201 1.7 37.6 0.4 C12 B:F52201 2.7 46.1 0.4 C08 B:F52201 2.7 50.1 0.4 O B:HOH400 2.9 41.9 0.5 CL1 B:F52201 3.2 70.3 0.4 CB B:LEU110 3.9 14.4 1.0 C07 B:F52201 4.0 50.0 0.4 C13 B:F52201 4.0 48.4 0.4 O B:SER117 4.2 17.6 1.0 CG2 B:THR119 4.2 19.6 1.0 N B:LEU110 4.3 13.4 1.0 CB B:SER117 4.3 19.2 1.0 C B:SER117 4.4 15.3 1.0 C06 B:F52201 4.5 48.6 0.4 N B:THR119 4.6 14.0 1.0 O B:ALA108 4.6 17.3 1.0 N B:THR118 4.6 13.7 1.0 CA B:THR118 4.7 14.4 1.0 C B:THR118 4.7 14.2 1.0 C B:ALA109 4.7 14.2 1.0 CB B:THR119 4.7 21.5 1.0 CA B:LEU110 4.8 13.8 1.0 C B:ALA108 4.8 16.5 1.0 CB B:ALA108 4.8 20.3 1.0 CD2 B:LEU110 4.9 20.4 1.0 CA B:ALA109 4.9 13.2 1.0 N B:ALA109 5.0 13.8 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Human Transthyretin in Complex with 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T)


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 2,4,5- Trichlorophenoxyacetic Acid (2,4,5-T) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:59.2 occ:0.43 CL3 B:F52201 0.0 59.2 0.4 C13 B:F52201 1.7 48.4 0.4 C12 B:F52201 2.7 46.1 0.4 C06 B:F52201 2.7 48.6 0.4 O05 B:F52201 2.9 46.0 0.4 C07 B:F52201 4.0 50.0 0.4 C10 B:F52201 4.0 37.6 0.4 C04 B:F52201 4.3 48.4 0.4 O03 B:F52201 4.4 49.3 0.4 C08 B:F52201 4.5 50.1 0.4 C02 B:F52201 4.7 42.0 0.4

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