Chlorine in PDB 7erj: Crystal Structure of V30M-Ttr in Complex with Dichlorophen

The structure of Crystal Structure of V30M-Ttr in Complex with Dichlorophen, PDB code: 7erj 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)	42.93 / 1.89
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.639, 85.97, 63.343, 90, 90, 90
R / Rfree (%)	18.6 / 21.1

The structure of Crystal Structure of V30M-Ttr in Complex with Dichlorophen also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of V30M-Ttr in Complex with Dichlorophen (pdb code 7erj). 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 V30M-Ttr in Complex with Dichlorophen, PDB code: 7erj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Dichlorophen


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 V30M-Ttr in Complex with Dichlorophen within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:61.3 occ:0.50 CLP A:JAL201 0.0 61.3 0.5 CAK A:JAL201 1.7 56.2 0.5 CAM A:JAL201 2.7 45.6 0.5 CAI A:JAL201 2.7 45.3 0.5 CB A:ALA108 3.3 30.3 1.0 CG2 A:VAL121 3.6 37.7 1.0 CG2 A:THR106 3.9 31.8 1.0 CAL A:JAL201 4.0 51.3 0.5 CAH A:JAL201 4.0 43.1 0.5 CB A:VAL121 4.4 30.6 1.0 CA A:ALA108 4.4 30.2 1.0 N A:ALA108 4.5 26.2 1.0 CAJ A:JAL201 4.5 45.4 0.5 O A:THR106 4.5 25.9 1.0 CB A:THR106 4.6 33.2 1.0 N A:VAL121 4.8 22.6 1.0 C A:THR106 5.0 32.5 1.0 O A:THR119 5.0 28.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Dichlorophen


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 V30M-Ttr in Complex with Dichlorophen within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:35.6 occ:0.50 CLQ A:JAL201 0.0 35.6 0.5 CAC A:JAL201 1.7 41.1 0.5 CAE A:JAL201 2.7 33.4 0.5 CAA A:JAL201 2.7 45.5 0.5 OG A:SER117 3.2 26.1 0.5 OG1 A:THR119 3.3 39.8 1.0 O A:SER117 3.5 26.1 1.0 O A:ALA108 3.5 34.7 1.0 N A:LEU110 3.6 24.8 1.0 C A:SER117 3.7 29.1 1.0 C A:ALA108 3.8 41.5 1.0 N A:THR119 3.8 26.7 1.0 CA A:THR118 3.9 25.5 0.5 CA A:THR118 3.9 25.5 0.5 CA A:ALA109 3.9 27.2 1.0 CAF A:JAL201 4.0 37.5 0.5 N A:ALA109 4.0 28.6 1.0 N A:THR118 4.0 25.8 1.0 C A:ALA109 4.0 29.4 1.0 CB A:LEU110 4.0 24.5 1.0 CAB A:JAL201 4.0 43.0 0.5 CB A:SER117 4.0 30.5 0.5 C A:THR118 4.0 28.8 1.0 CB A:ALA108 4.1 30.3 1.0 CB A:THR119 4.2 29.0 1.0 CB A:SER117 4.2 30.8 0.5 CA A:LEU110 4.5 24.0 1.0 CAD A:JAL201 4.5 45.0 0.5 CA A:SER117 4.5 23.9 0.5 CA A:SER117 4.6 23.9 0.5 CA A:ALA108 4.6 30.2 1.0 CA A:THR119 4.6 26.6 1.0 O A:ALA109 4.9 27.8 1.0 O A:THR118 4.9 30.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Dichlorophen


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 V30M-Ttr in Complex with Dichlorophen within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:34.0 occ:0.50 CLP B:JAL201 0.0 34.0 0.5 CAK B:JAL201 1.7 41.6 0.5 CAM B:JAL201 2.7 35.9 0.5 CAI B:JAL201 2.7 45.1 0.5 O B:SER117 3.3 23.2 1.0 OG1 B:THR119 3.3 44.1 1.0 O B:ALA108 3.3 28.4 1.0 OG B:SER117 3.4 24.5 0.5 N B:LEU110 3.6 22.9 1.0 C B:ALA108 3.6 35.9 1.0 C B:SER117 3.6 31.4 1.0 N B:THR119 3.6 26.9 1.0 CA B:THR118 3.7 24.3 1.0 CA B:ALA109 3.8 23.3 1.0 N B:THR118 3.8 21.1 1.0 N B:ALA109 3.8 25.3 1.0 C B:THR118 3.8 29.6 1.0 C B:ALA109 3.9 29.1 1.0 CB B:LEU110 3.9 23.8 1.0 CAL B:JAL201 4.0 33.4 0.5 CAH B:JAL201 4.0 44.0 0.5 CB B:THR119 4.0 33.6 1.0 CB B:ALA108 4.0 30.3 1.0 CB B:SER117 4.2 27.2 0.5 CB B:SER117 4.4 28.8 0.5 CA B:LEU110 4.4 19.5 1.0 CA B:THR119 4.5 21.9 1.0 CA B:ALA108 4.5 29.6 1.0 CAJ B:JAL201 4.5 47.1 0.5 CA B:SER117 4.5 27.2 0.5 CA B:SER117 4.6 27.2 0.5 O B:THR118 4.7 27.8 1.0 O B:ALA109 4.8 27.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Dichlorophen


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 V30M-Ttr in Complex with Dichlorophen within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:60.9 occ:0.50 CLQ B:JAL201 0.0 60.9 0.5 CAC B:JAL201 1.7 52.5 0.5 CAE B:JAL201 2.7 55.5 0.5 CAA B:JAL201 2.7 36.2 0.5 CG2 B:VAL121 3.3 43.5 1.0 CB B:ALA108 3.3 30.3 1.0 CAF B:JAL201 4.0 50.8 0.5 CAB B:JAL201 4.0 40.6 0.5 CG2 B:THR106 4.2 30.6 1.0 CB B:VAL121 4.2 36.7 1.0 CAD B:JAL201 4.5 44.0 0.5 N B:ALA108 4.5 25.8 1.0 CA B:ALA108 4.5 29.6 1.0 O B:THR106 4.7 28.6 1.0 N B:VAL121 4.7 29.2 1.0 CB B:THR106 4.8 38.1 1.0 O B:THR119 4.9 30.9 1.0

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