Calcium 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:

Chlorine

(Cl)

4 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Wt-Ttr in Complex with Bithionol, PDB code: 7erh:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Wt-Ttr in Complex with Bithionol


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca202 b:31.4 occ:1.00 OE1 A:GLU66 2.3 19.2 1.0 OD1 A:ASP99 2.4 27.6 1.0 O A:ASP99 2.7 23.1 1.0 CD A:GLU66 3.2 21.6 1.0 OE2 A:GLU66 3.4 18.9 1.0 CG A:ASP99 3.6 31.6 1.0 C A:ASP99 3.6 21.2 1.0 CA A:ASP99 3.8 21.4 1.0 CB A:ASP99 4.3 24.2 1.0 O A:HOH386 4.5 36.4 1.0 CG A:GLU66 4.5 19.9 1.0 OD2 A:ASP99 4.5 32.5 1.0 O A:HOH364 4.6 24.3 1.0 O A:ASN98 4.8 20.3 1.0 N A:SER100 4.8 22.1 1.0

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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 B:Ca201 b:43.2 occ:1.00 O B:HOH367 2.2 41.8 1.0 OD1 B:ASN98 2.4 36.0 1.0 O B:HOH371 2.5 46.0 1.0 OE1 B:GLU66 2.8 31.5 1.0 CG B:ASN98 3.6 36.8 1.0 CD B:GLU66 3.7 26.4 1.0 OE2 B:GLU66 3.9 23.6 1.0 ND2 B:ASN98 4.2 43.3 1.0 O B:HOH362 4.3 29.7 1.0 O B:ASP99 4.4 42.9 1.0 N B:ASP99 4.6 30.0 1.0 CB B:ASN98 4.7 31.8 1.0 CA B:ASN98 4.9 29.3 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