Chlorine in PDB 7dt5: Crystal Structure of Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid

The structure of Crystal Structure of Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid, PDB code: 7dt5 was solved by R.Kitakami, T.Yokoyama, M.Mizuguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.09 / 1.25
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.205, 85.797, 63.773, 90, 90, 90
R / Rfree (%)	16.2 / 18.5

The structure of Crystal Structure of Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid (pdb code 7dt5). 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 Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid, PDB code: 7dt5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid


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 Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:23.7 occ:0.50 CL1 A:HH9202 0.0 23.7 0.5 CAM A:HH9202 1.8 21.8 0.5 CAJ A:HH9202 2.8 21.8 0.5 CAN A:HH9202 2.8 22.4 0.5 OAI A:HH9202 2.9 20.6 0.5 CB A:ALA108 3.4 17.8 1.0 CG2 A:VAL121 3.4 20.9 1.0 O A:THR119 3.7 15.5 1.0 CG2 A:THR119 3.9 20.0 1.0 CB A:THR119 4.0 17.8 1.0 O A:THR106 4.0 15.0 1.0 CAL A:HH9202 4.1 22.2 0.5 CAH A:HH9202 4.1 23.7 0.5 N A:ALA108 4.1 13.2 1.0 N A:VAL121 4.1 12.8 1.0 C A:THR119 4.1 13.4 1.0 CB A:VAL121 4.1 17.7 1.0 CAB A:HH9202 4.3 22.2 0.5 CA A:ALA108 4.3 14.4 1.0 C A:ALA120 4.4 12.8 1.0 CG2 A:THR106 4.4 17.9 1.0 N A:ALA120 4.6 13.0 1.0 CAK A:HH9202 4.6 22.6 0.5 CA A:ALA120 4.7 13.3 1.0 CA A:THR119 4.7 14.3 1.0 CA A:VAL121 4.7 14.3 1.0 C A:THR106 4.8 13.1 1.0 C A:ILE107 4.9 13.0 1.0 CB A:THR106 4.9 16.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid


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 Human Transthyretin in Complex with 4-Chloro-9- Oxo-9H-Xanthene-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:25.5 occ:0.50 CL1 B:HH9202 0.0 25.5 0.5 CAM B:HH9202 1.8 23.6 0.5 CAJ B:HH9202 2.7 24.1 0.5 CAN B:HH9202 2.7 26.0 0.5 OAI B:HH9202 2.9 23.9 0.5 OG1 B:THR119 2.9 26.8 0.5 CB B:ALA108 3.2 17.9 1.0 CG2 B:VAL121 3.2 25.7 1.0 O B:THR119 3.8 14.8 1.0 CB B:VAL121 3.9 21.7 1.0 CAL B:HH9202 4.0 24.3 0.5 CAH B:HH9202 4.0 24.5 0.5 N B:ALA108 4.1 13.9 1.0 N B:VAL121 4.2 14.2 1.0 CA B:ALA108 4.2 14.2 1.0 O B:THR106 4.2 15.7 1.0 CB B:THR119 4.2 15.8 0.5 C B:THR119 4.3 13.8 1.0 CAB B:HH9202 4.3 23.6 0.5 CB B:THR119 4.3 22.3 0.5 CG2 B:THR106 4.4 19.4 1.0 CAK B:HH9202 4.6 24.6 0.5 CG2 B:THR119 4.6 15.9 0.5 C B:ALA120 4.6 14.2 1.0 CA B:VAL121 4.7 17.0 1.0 N B:ALA120 4.8 13.8 1.0 CG2 B:THR119 4.8 22.8 0.5 CA B:THR119 4.8 13.7 0.5 CA B:THR119 4.9 16.2 0.5 C B:THR106 4.9 13.7 1.0 CB B:THR106 4.9 17.8 1.0 CA B:ALA120 4.9 14.6 1.0 C B:ILE107 5.0 13.5 1.0 CAD B:HH9202 5.0 23.6 0.5

R.Kitakami, K.Inui, Y.Nakagawa, Y.Sawai, W.Katayama, T.Yokoyama, T.Okada, K.Kanamitsu, S.Nakagawa, N.Toyooka, M.Mizuguchi. Inhibitory Activities of Anthraquinone and Xanthone Derivatives Against Transthyretin Amyloidogenesis. Bioorg.Med.Chem. V. 44 16292 2021.
ISSN: ESSN 1464-3391
PubMed: 34225167
DOI: 10.1016/J.BMC.2021.116292