Chlorine in PDB 6gnr: Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin)

The structure of Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin), PDB code: 6gnr 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)	47.19 / 1.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	59.678, 59.678, 115.701, 90.00, 90.00, 120.00
R / Rfree (%)	13.6 / 17.2

The binding sites of Chlorine atom in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin) (pdb code 6gnr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin), PDB code: 6gnr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin)


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 Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.0 occ:0.49 CL A:6J3201 0.0 20.0 0.5 C14 A:6J3201 1.7 19.6 0.5 C16 A:6J3201 2.7 19.2 0.5 C12 A:6J3201 2.7 19.7 0.5 C13 A:6J3201 3.1 18.9 0.5 CB A:ALA108 3.9 10.1 1.0 CB A:LEU110 3.9 8.2 1.0 C17 A:6J3201 4.0 18.6 0.5 C11 A:6J3201 4.0 20.8 0.5 N A:LEU109 4.1 7.8 1.0 N A:LEU110 4.1 6.9 1.0 C A:LEU109 4.2 7.5 1.0 C A:ALA108 4.2 8.6 1.0 O A:LEU109 4.5 9.4 1.0 C18 A:6J3201 4.5 19.3 0.5 CA A:LEU110 4.5 6.6 1.0 CA A:LEU109 4.5 7.4 1.0 CA A:ALA108 4.6 9.1 1.0 O A:ALA108 4.7 8.9 1.0 CG2 A:THR119 4.8 10.3 1.0 O A:THR117 4.8 10.1 1.0 CD1 A:LEU17 4.9 11.1 1.0 CG A:LEU110 4.9 9.4 1.0 CD2 A:LEU110 5.0 12.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin)


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 Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:17.8 occ:0.48 CL B:6J3201 0.0 17.8 0.5 C14 B:6J3201 1.7 16.2 0.5 C16 B:6J3201 2.7 16.1 0.5 C12 B:6J3201 2.7 15.1 0.5 C13 B:6J3201 3.0 14.4 0.5 CB B:ALA108 3.9 9.3 1.0 CB B:LEU110 3.9 7.9 1.0 C17 B:6J3201 4.0 16.4 0.5 C11 B:6J3201 4.0 16.6 0.5 N B:LEU109 4.1 7.1 1.0 N B:LEU110 4.1 7.6 1.0 C B:LEU109 4.2 8.0 1.0 C B:ALA108 4.2 8.4 1.0 CA B:LEU110 4.5 7.0 1.0 C18 B:6J3201 4.5 15.6 0.5 O B:LEU109 4.5 8.5 1.0 CA B:LEU109 4.5 7.2 1.0 CA B:ALA108 4.6 7.8 1.0 O B:ALA108 4.6 8.7 1.0 CG2 B:THR119 4.7 13.2 1.0 O B:THR117 4.7 9.8 1.0 CG B:LEU110 4.9 8.7 1.0 CD1 B:LEU17 4.9 10.4 1.0 CD2 B:LEU110 4.9 11.7 1.0

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