Chlorine in PDB 4abv: Crystal Structure of Transthyretin in Complex with Ligand C-3

The structure of Crystal Structure of Transthyretin in Complex with Ligand C-3, PDB code: 4abv was solved by D.Tomar, T.Khan, R.R.Singh, S.Mishra, S.Gupta, A.Surolia, D.M.Salunke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.57 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.740, 42.800, 64.570, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.6

The binding sites of Chlorine atom in the Crystal Structure of Transthyretin in Complex with Ligand C-3 (pdb code 4abv). 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 Transthyretin in Complex with Ligand C-3, PDB code: 4abv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-3


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 Transthyretin in Complex with Ligand C-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:30.8 occ:0.50 CL15 A:FT21125 0.0 30.8 0.5 C14 A:FT21125 1.8 39.7 0.5 C4 A:FT21125 2.6 42.9 0.5 OG1 A:THR119 2.7 27.5 1.0 OG A:SER117 3.1 23.8 1.0 C3 A:FT21125 3.1 46.2 0.5 N A:THR119 3.4 19.2 1.0 C A:THR118 3.5 19.6 1.0 O A:SER117 3.5 20.0 1.0 C5 A:FT21125 3.6 46.3 0.5 CA A:THR118 3.6 20.3 1.0 CB A:THR119 3.6 20.2 1.0 C A:SER117 3.6 18.8 1.0 N A:THR118 3.7 19.2 1.0 O A:ALA108 3.8 20.7 1.0 CB A:SER117 3.9 20.4 1.0 CA A:THR119 4.1 17.7 1.0 C A:ALA108 4.2 20.1 1.0 O A:THR118 4.2 22.7 1.0 N A:LEU110 4.2 18.2 1.0 C2 A:FT21125 4.3 48.2 0.5 CA A:SER117 4.4 20.1 1.0 CA A:ALA109 4.4 18.7 1.0 CB A:LEU110 4.4 17.9 1.0 N A:ALA109 4.5 18.5 1.0 C A:ALA109 4.6 18.1 1.0 CB A:ALA108 4.7 22.4 1.0 C6 A:FT21125 4.7 48.3 0.5 O A:HOH2056 4.8 28.4 0.5 OG B:SER115 4.8 23.7 1.0 CB A:THR118 5.0 19.7 1.0 CG2 A:THR119 5.0 17.0 1.0 C1 A:FT21125 5.0 49.0 0.5

Chlorine binding site 2 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-3


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 Transthyretin in Complex with Ligand C-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:55.5 occ:0.50 CL16 A:FT21125 0.0 55.5 0.5 C11 A:FT21125 1.7 53.0 0.5 C12 A:FT21125 2.7 53.8 0.5 C10 A:FT21125 2.7 53.6 0.5 CE A:LYS15 3.6 39.2 1.0 NZ A:LYS15 3.8 43.0 1.0 C13 A:FT21125 4.0 53.2 0.5 C9 A:FT21125 4.0 54.4 0.5 C8 A:FT21125 4.5 53.1 0.5 CD2 A:LEU17 4.9 24.2 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-3


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 Transthyretin in Complex with Ligand C-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:55.7 occ:0.50 CL17 A:FT21125 0.0 55.7 0.5 C9 A:FT21125 1.7 54.4 0.5 C6 A:FT21125 2.2 48.3 0.5 C10 A:FT21125 2.7 53.6 0.5 C8 A:FT21125 2.7 53.1 0.5 C1 A:FT21125 3.1 49.0 0.5 O7 A:FT21125 3.1 53.0 0.5 C5 A:FT21125 3.3 46.3 0.5 CG A:LYS15 3.4 30.9 1.0 CD A:LYS15 3.6 39.6 1.0 CE A:LYS15 3.6 39.2 1.0 CD1 A:LEU17 3.7 23.8 1.0 CB A:ALA108 4.0 22.4 1.0 C13 A:FT21125 4.0 53.2 0.5 C11 A:FT21125 4.0 53.0 0.5 CG A:LEU17 4.0 22.2 1.0 CB A:LYS15 4.2 25.2 1.0 C2 A:FT21125 4.4 48.2 0.5 C12 A:FT21125 4.5 53.8 0.5 C4 A:FT21125 4.5 42.9 0.5 O A:LYS15 4.7 21.4 1.0 CD2 A:LEU17 4.8 24.2 1.0 NZ A:LYS15 4.9 43.0 1.0 C A:LYS15 4.9 21.9 1.0 CA A:ALA108 5.0 20.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-3


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 Transthyretin in Complex with Ligand C-3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:33.0 occ:0.50 CL15 B:FT21125 0.0 33.0 0.5 C14 B:FT21125 1.8 37.2 0.5 OG B:SER117 2.7 26.3 1.0 C4 B:FT21125 2.7 40.0 0.5 OG1 B:THR119 3.1 22.8 1.0 C B:SER117 3.2 18.2 1.0 N B:THR118 3.3 17.8 1.0 O B:SER117 3.3 19.1 1.0 C5 B:FT21125 3.4 43.5 0.5 CB B:SER117 3.4 20.7 1.0 CA B:THR118 3.5 17.0 1.0 C B:THR118 3.6 18.5 1.0 C3 B:FT21125 3.6 42.3 0.5 N B:THR119 3.7 18.6 1.0 CB B:THR119 3.9 18.9 1.0 CA B:SER117 4.0 18.3 1.0 O B:ALA108 4.0 21.2 1.0 N B:LEU110 4.0 17.8 1.0 CB B:LEU110 4.2 16.9 1.0 O B:HOH2053 4.2 35.9 0.5 O B:THR118 4.3 20.8 1.0 CA B:ALA109 4.4 18.5 1.0 C B:ALA108 4.4 20.1 1.0 C B:ALA109 4.4 18.1 1.0 CA B:THR119 4.4 18.1 1.0 N B:ALA109 4.6 17.9 1.0 C6 B:FT21125 4.6 45.6 0.5 CA B:LEU110 4.8 18.1 1.0 C2 B:FT21125 4.8 44.5 0.5 N B:SER117 4.8 17.7 1.0 OG A:SER115 4.9 22.6 1.0 CB B:ALA108 4.9 22.2 1.0 CB B:THR118 4.9 19.6 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-3


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 Transthyretin in Complex with Ligand C-3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:55.1 occ:0.50 CL16 B:FT21125 0.0 55.1 0.5 C11 B:FT21125 1.7 51.8 0.5 C10 B:FT21125 2.7 50.8 0.5 C12 B:FT21125 2.7 51.7 0.5 CE B:LYS15 3.3 41.2 1.0 NZ B:LYS15 3.5 38.5 1.0 C9 B:FT21125 4.0 49.5 0.5 C13 B:FT21125 4.0 51.1 0.5 O B:HOH2006 4.1 32.3 1.0 CD2 B:LEU17 4.4 18.0 1.0 C8 B:FT21125 4.5 49.4 0.5 CD1 B:LEU17 4.7 19.9 1.0 CD B:LYS15 4.8 35.8 1.0 CG B:LEU17 4.9 17.3 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-3


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 Transthyretin in Complex with Ligand C-3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:47.2 occ:0.50 CL17 B:FT21125 0.0 47.2 0.5 C9 B:FT21125 1.7 49.5 0.5 C8 B:FT21125 2.7 49.4 0.5 C10 B:FT21125 2.7 50.8 0.5 O7 B:FT21125 3.0 48.8 0.5 C13 B:FT21125 4.0 51.1 0.5 C11 B:FT21125 4.0 51.8 0.5 C1 B:FT21125 4.1 46.2 0.5 C6 B:FT21125 4.4 45.6 0.5 C12 B:FT21125 4.5 51.7 0.5

D.Tomar, T.Khan, R.R.Singh, S.Mishra, S.Gupta, A.Surolia, D.M.Salunke. Crystallographic Study of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity Between Two Thyroxine Binding Sites. Plos One V. 7 43522 2012.
ISSN: ESSN 1932-6203
PubMed: 22973437
DOI: 10.1371/JOURNAL.PONE.0043522