Chlorine in PDB 4abu: Crystal Structure of Transthyretin in Complex with Ligand C-2

The structure of Crystal Structure of Transthyretin in Complex with Ligand C-2, PDB code: 4abu 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)	63.87 / 1.86
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.600, 42.470, 63.870, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.4

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

Chlorine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with Ligand C-2


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-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:51.7 occ:0.50 CL1 A:FT11125 0.0 51.7 0.5 C11 A:FT11125 1.7 53.5 0.5 C10 A:FT11125 2.7 54.9 0.5 C12 A:FT11125 2.7 54.0 0.5 C9 A:FT11125 4.0 55.6 0.5 C13 A:FT11125 4.0 54.4 0.5 O A:HOH2061 4.1 47.5 1.0 CG2 A:THR106 4.2 19.5 1.0 CG2 A:VAL121 4.5 23.7 1.0 C8 A:FT11125 4.5 54.9 0.5 CB A:VAL121 4.9 23.0 1.0 CB A:THR106 4.9 20.6 1.0 CD A:LYS15 5.0 35.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with Ligand C-2


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-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:58.7 occ:0.50 CL9 A:FT11125 0.0 58.7 0.5 C9 A:FT11125 1.7 55.6 0.5 C10 A:FT11125 2.7 54.9 0.5 C8 A:FT11125 2.7 54.9 0.5 O7 A:FT11125 3.0 53.9 0.5 C13 A:FT11125 4.0 54.4 0.5 C11 A:FT11125 4.0 53.5 0.5 C1 A:FT11125 4.2 51.8 0.5 O18 A:FT11125 4.5 54.9 0.5 C12 A:FT11125 4.5 54.0 0.5 CD1 A:LEU17 4.6 19.7 1.0 C2 A:FT11125 4.9 52.4 0.5 CE A:LYS15 5.0 36.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with Ligand C-2


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-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:54.5 occ:0.50 CL1 B:FT11125 0.0 54.5 0.5 C11 B:FT11125 1.7 52.2 0.5 C12 B:FT11125 2.7 52.3 0.5 C10 B:FT11125 2.7 50.0 0.5 NZ B:LYS15 2.9 33.4 1.0 CE B:LYS15 2.9 39.9 1.0 O B:HOH2003 3.8 44.9 1.0 CD2 B:LEU17 4.0 16.6 1.0 C9 B:FT11125 4.0 48.2 0.5 C13 B:FT11125 4.0 51.2 0.5 CD1 B:LEU17 4.3 17.4 1.0 CD B:LYS15 4.4 34.2 1.0 C8 B:FT11125 4.5 49.3 0.5 CG B:LEU17 4.6 15.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with Ligand C-2


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-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:42.4 occ:0.50 CL9 B:FT11125 0.0 42.4 0.5 C9 B:FT11125 1.7 48.2 0.5 C10 B:FT11125 2.7 50.0 0.5 C8 B:FT11125 2.7 49.3 0.5 O7 B:FT11125 3.0 48.1 0.5 C6 B:FT11125 3.2 47.9 0.5 C1 B:FT11125 3.4 48.3 0.5 C13 B:FT11125 4.0 51.2 0.5 C11 B:FT11125 4.0 52.2 0.5 C5 B:FT11125 4.4 45.4 0.5 C12 B:FT11125 4.5 52.3 0.5 C2 B:FT11125 4.6 47.6 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