Chlorine in PDB 4ac2: Crystal Structure of Transthyretin in Complex with Ligand C-7

The structure of Crystal Structure of Transthyretin in Complex with Ligand C-7, PDB code: 4ac2 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)	64.51 / 1.81
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.500, 42.500, 64.510, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.6

The binding sites of Chlorine atom in the Crystal Structure of Transthyretin in Complex with Ligand C-7 (pdb code 4ac2). 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-7, PDB code: 4ac2:
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-7


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-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:49.2 occ:0.50 CL1 A:43F1125 0.0 49.2 0.5 C14 A:43F1125 1.8 53.4 0.5 C4 A:43F1125 2.5 55.5 0.5 OG1 A:THR119 2.6 24.3 1.0 OG A:SER117 3.2 24.4 1.0 C5 A:43F1125 3.3 56.5 0.5 C3 A:43F1125 3.3 56.3 0.5 N A:THR119 3.3 12.8 1.0 C A:THR118 3.3 11.2 1.0 CA A:THR118 3.4 12.4 1.0 O A:SER117 3.5 13.8 1.0 C A:SER117 3.5 13.2 1.0 N A:THR118 3.5 11.7 1.0 CB A:THR119 3.7 14.0 1.0 O A:ALA108 3.8 13.5 1.0 O A:THR118 3.9 12.0 1.0 CB A:SER117 4.0 15.8 1.0 CA A:THR119 4.1 13.8 1.0 C A:ALA108 4.3 15.0 1.0 CA A:SER117 4.4 13.2 1.0 C6 A:43F1125 4.4 57.8 0.5 C2 A:43F1125 4.4 57.1 0.5 N A:LEU110 4.4 13.1 1.0 CA A:ALA109 4.5 13.3 1.0 N A:ALA109 4.6 13.3 1.0 CB A:LEU110 4.7 13.0 1.0 OG B:SER115 4.7 18.3 1.0 C A:ALA109 4.7 13.4 1.0 O A:HOH2086 4.7 28.5 0.5 CB A:THR118 4.8 11.1 1.0 CB A:ALA108 4.9 16.7 1.0 C1 A:43F1125 4.9 58.1 0.5

Chlorine binding site 2 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-7


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-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:55.4 occ:0.50 CL2 A:43F1125 0.0 55.4 0.5 C11 A:43F1125 1.7 58.2 0.5 C12 A:43F1125 2.7 58.1 0.5 C10 A:43F1125 2.7 58.6 0.5 O A:HOH2081 3.1 41.0 1.0 C13 A:43F1125 4.0 59.0 0.5 C9 A:43F1125 4.0 58.7 0.5 CG2 A:THR106 4.3 17.0 1.0 CG2 A:VAL121 4.4 18.8 1.0 C8 A:43F1125 4.6 58.9 0.5 CB A:THR106 4.9 16.6 1.0 CB A:VAL121 5.0 16.1 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-7


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-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1125 b:59.6 occ:0.50 CL3 A:43F1125 0.0 59.6 0.5 C9 A:43F1125 1.7 58.7 0.5 C8 A:43F1125 2.7 58.9 0.5 C10 A:43F1125 2.7 58.6 0.5 O7 A:43F1125 2.9 58.8 0.5 C13 A:43F1125 4.0 59.0 0.5 C11 A:43F1125 4.0 58.2 0.5 C1 A:43F1125 4.2 58.1 0.5 CD1 A:LEU17 4.2 15.8 1.0 CE A:LYS15 4.2 33.8 1.0 C12 A:43F1125 4.5 58.1 0.5 CD A:LYS15 4.7 32.4 1.0 C6 A:43F1125 4.8 57.8 0.5

Chlorine binding site 4 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-7


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-7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:45.0 occ:0.50 CL1 B:43F1125 0.0 45.0 0.5 C14 B:43F1125 1.8 54.2 0.5 C4 B:43F1125 2.6 57.1 0.5 CG2 B:THR119 2.9 18.4 1.0 OG B:SER117 3.1 23.7 1.0 C5 B:43F1125 3.1 58.5 0.5 N B:THR118 3.2 16.0 1.0 C B:SER117 3.3 17.7 1.0 CA B:THR118 3.3 16.9 1.0 C B:THR118 3.3 16.5 1.0 O B:SER117 3.3 14.9 1.0 N B:THR119 3.4 17.4 1.0 C3 B:43F1125 3.7 58.6 0.5 O B:ALA108 3.7 14.8 1.0 CB B:SER117 3.8 19.5 1.0 O B:THR118 3.9 17.2 1.0 CB B:THR119 4.0 19.4 1.0 OG1 B:THR119 4.1 25.8 1.0 CA B:SER117 4.1 15.9 1.0 CA B:THR119 4.2 16.9 1.0 N B:LEU110 4.3 13.8 1.0 C6 B:43F1125 4.3 60.8 0.5 C B:ALA108 4.4 14.7 1.0 CA B:ALA109 4.4 11.3 1.0 CB B:LEU110 4.5 12.7 1.0 O B:HOH2084 4.6 43.3 0.5 C B:ALA109 4.6 13.5 1.0 OG A:SER115 4.6 16.3 1.0 N B:ALA109 4.7 12.4 1.0 C2 B:43F1125 4.8 60.5 0.5 CB B:THR118 4.8 16.6 1.0 CB B:ALA108 4.9 15.6 1.0 N B:SER117 4.9 14.9 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-7


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-7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:72.1 occ:0.50 CL2 B:43F1125 0.0 72.1 0.5 C11 B:43F1125 1.7 71.0 0.5 C10 B:43F1125 2.7 70.9 0.5 C12 B:43F1125 2.7 70.9 0.5 C9 B:43F1125 3.9 70.3 0.5 C13 B:43F1125 4.0 70.1 0.5 CG2 B:THR106 4.3 14.8 1.0 CD B:LYS15 4.5 32.0 1.0 C8 B:43F1125 4.5 69.3 0.5 CG2 B:VAL121 5.0 18.2 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Transthyretin in Complex with Ligand C-7


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-7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1125 b:71.5 occ:0.50 CL3 B:43F1125 0.0 71.5 0.5 C9 B:43F1125 1.7 70.3 0.5 C10 B:43F1125 2.7 70.9 0.5 C8 B:43F1125 2.7 69.3 0.5 O7 B:43F1125 2.9 66.5 0.5 C11 B:43F1125 4.0 71.0 0.5 C13 B:43F1125 4.0 70.1 0.5 CD1 B:LEU17 4.0 15.6 1.0 O B:HOH2006 4.1 42.7 1.0 C1 B:43F1125 4.2 62.3 0.5 CE B:LYS15 4.4 35.8 1.0 C12 B:43F1125 4.5 70.9 0.5 C6 B:43F1125 4.7 60.8 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