Chlorine in PDB 7erh: Crystal Structure of Wt-Ttr in Complex with Bithionol

The structure of Crystal Structure of Wt-Ttr in Complex with Bithionol, PDB code: 7erh was solved by T.Yokoyama, M.Kashihara, M.Mizuguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.08 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.342, 85.371, 64.289, 90, 90, 90
R / Rfree (%)	19.4 / 21.8

The structure of Crystal Structure of Wt-Ttr in Complex with Bithionol also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Wt-Ttr in Complex with Bithionol (pdb code 7erh). 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 Wt-Ttr in Complex with Bithionol, PDB code: 7erh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Wt-Ttr in Complex with Bithionol


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 Wt-Ttr in Complex with Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:37.3 occ:0.50 CLAE A:B1T201 0.0 37.3 0.5 CAN A:B1T201 1.7 29.1 0.5 CAG A:B1T201 2.7 29.4 0.5 CAP A:B1T201 2.7 29.6 0.5 OAA A:B1T201 3.0 29.8 0.5 O A:HOH375 3.2 27.5 1.0 CB A:LEU110 3.8 13.5 1.0 CB A:ALA108 3.8 17.6 1.0 CAL A:B1T201 4.0 28.3 0.5 CAR A:B1T201 4.0 27.9 0.5 N A:LEU110 4.1 12.4 1.0 C A:ALA109 4.1 15.0 1.0 N A:ALA109 4.3 13.4 1.0 O A:ALA109 4.3 15.4 1.0 CD1 A:LEU17 4.3 22.7 1.0 CA A:LEU110 4.3 11.7 1.0 C A:ALA108 4.4 16.9 1.0 CAI A:B1T201 4.5 29.6 0.5 CA A:ALA109 4.7 13.3 1.0 CA A:ALA108 4.7 16.0 1.0 CG A:LEU110 4.8 16.4 1.0 CG A:LEU17 4.8 17.4 1.0 O A:ALA108 4.8 18.8 1.0 CD1 A:LEU110 4.9 18.7 1.0 CD2 A:LEU110 5.0 23.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Wt-Ttr in Complex with Bithionol


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 Wt-Ttr in Complex with Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:32.9 occ:0.50 CLAC A:B1T201 0.0 32.9 0.5 CAL A:B1T201 1.7 28.3 0.5 CAG A:B1T201 2.7 29.4 0.5 CAI A:B1T201 2.7 29.6 0.5 CAN A:B1T201 4.0 29.1 0.5 CAR A:B1T201 4.0 27.9 0.5 CAP A:B1T201 4.5 29.6 0.5

Chlorine binding site 3 out of 4 in the Crystal Structure of Wt-Ttr in Complex with Bithionol


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 Wt-Ttr in Complex with Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:32.5 occ:0.50 CLAD A:B1T201 0.0 32.5 0.5 CAM A:B1T201 1.7 27.4 0.5 CAH A:B1T201 2.7 32.4 0.5 CAJ A:B1T201 2.7 29.5 0.5 CG2 A:VAL121 3.3 22.7 1.0 CB A:ALA108 3.4 17.6 1.0 O A:THR106 3.5 15.0 1.0 CG2 A:THR106 3.8 22.1 1.0 N A:VAL121 3.8 13.7 1.0 CB A:VAL121 3.8 16.1 1.0 N A:ALA108 3.9 16.3 1.0 O A:THR119 4.0 18.2 1.0 CAO A:B1T201 4.0 29.5 0.5 CAS A:B1T201 4.0 27.3 0.5 C A:THR106 4.1 16.3 1.0 CB A:THR106 4.2 19.4 1.0 CA A:ALA108 4.3 16.0 1.0 C A:ALA120 4.3 13.5 1.0 C A:THR119 4.4 16.5 1.0 CA A:VAL121 4.4 13.7 1.0 CAQ A:B1T201 4.5 33.5 0.5 CA A:ALA120 4.5 15.8 1.0 C A:ILE107 4.6 15.7 1.0 N A:ALA120 4.7 15.6 1.0 CB A:THR119 4.7 20.1 1.0 N A:ILE107 4.8 14.9 1.0 CA A:THR106 4.8 14.3 1.0 CA A:ILE107 4.9 14.4 1.0 O A:ALA120 5.0 16.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Wt-Ttr in Complex with Bithionol


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 Wt-Ttr in Complex with Bithionol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:46.1 occ:0.50 CLAF A:B1T201 0.0 46.1 0.5 CAO A:B1T201 1.7 29.5 0.5 CAH A:B1T201 2.7 32.4 0.5 CAQ A:B1T201 2.7 33.5 0.5 OAB A:B1T201 2.9 35.5 0.5 O A:HOH389 3.5 33.6 1.0 O A:HOH383 3.7 43.9 1.0 NZ A:LYS15 3.8 31.4 0.5 CAM A:B1T201 4.0 27.4 0.5 CAS A:B1T201 4.0 27.3 0.5 CAJ A:B1T201 4.5 29.5 0.5 OG1 A:THR106 4.8 20.6 1.0 CG2 A:THR106 4.8 22.1 1.0 CG1 A:VAL121 4.9 21.1 1.0 CE A:LYS15 4.9 28.2 0.5

T.Yokoyama, M.Kashihara, M.Mizuguchi. Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole As Transthyretin Amyloidogenesis Inhibitors. J.Med.Chem. V. 64 14344 2021.
ISSN: ISSN 0022-2623
PubMed: 34547896
DOI: 10.1021/ACS.JMEDCHEM.1C00823