Chlorine in PDB 7erk: Crystal Structure of V30M-Ttr in Complex with Dasatinib

The structure of Crystal Structure of V30M-Ttr in Complex with Dasatinib, PDB code: 7erk 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)	35.72 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.174, 85.644, 63.609, 90, 90, 90
R / Rfree (%)	19 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of V30M-Ttr in Complex with Dasatinib (pdb code 7erk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of V30M-Ttr in Complex with Dasatinib, PDB code: 7erk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of V30M-Ttr in Complex with Dasatinib


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 Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:28.1 occ:0.50 CL A:1N1201 0.0 28.1 0.5 C5 A:1N1201 1.7 20.0 0.5 C6 A:1N1201 2.7 27.5 0.5 C4 A:1N1201 2.7 23.5 0.5 O A:1N1201 3.0 27.3 0.5 N2 A:1N1201 3.0 28.6 0.5 C3 A:1N1201 3.1 24.9 0.5 C7 A:1N1201 4.0 27.4 0.5 C9 A:1N1201 4.0 21.5 0.5 C2 A:1N1201 4.1 30.8 0.5 C8 A:1N1201 4.5 27.2 0.5 C1 A:1N1201 5.0 19.7 0.5

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


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 Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:34.0 occ:0.50 CL B:1N1201 0.0 34.0 0.5 C5 B:1N1201 1.7 30.4 0.5 C6 B:1N1201 2.7 31.7 0.5 C4 B:1N1201 2.7 33.2 0.5 O B:1N1201 3.0 32.3 0.5 N2 B:1N1201 3.0 31.0 0.5 C3 B:1N1201 3.1 35.3 0.5 CB B:ALA108 3.4 21.4 1.0 C B:ALA108 3.5 17.6 1.0 N B:ALA109 3.6 14.8 1.0 O B:ALA108 3.6 20.4 1.0 N B:LEU110 3.7 14.3 1.0 C B:ALA109 3.8 19.8 1.0 CA B:ALA109 3.9 15.2 1.0 CB B:LEU110 4.0 17.7 1.0 C7 B:1N1201 4.0 26.3 0.5 C9 B:1N1201 4.0 29.8 0.5 C2 B:1N1201 4.1 45.9 0.5 CA B:ALA108 4.1 18.5 1.0 O B:SER117 4.1 20.0 1.0 OG1 B:THR119 4.2 36.5 1.0 O B:ALA109 4.3 18.0 1.0 CA B:LEU110 4.4 12.2 1.0 N B:THR119 4.5 16.2 1.0 C8 B:1N1201 4.5 31.6 0.5 CA B:THR118 4.7 17.8 1.0 C B:SER117 4.7 17.2 1.0 CB B:THR119 4.8 24.2 1.0 S B:1N1201 4.9 49.7 0.5 C B:THR118 4.9 22.0 1.0 C1 B:1N1201 4.9 41.4 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