Chlorine in PDB 5u4a: Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol

The structure of Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol, PDB code: 5u4a was solved by I.W.Windsor, T.P.Smith, R.T.Raines, K.T.Forest, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.50 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.822, 84.928, 64.190, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 27.6

The binding sites of Chlorine atom in the Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol (pdb code 5u4a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol, PDB code: 5u4a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:39.3 occ:0.50 CL1 A:7VG200 0.0 39.3 0.5 C03 A:7VG200 1.7 35.4 0.5 C02 A:7VG200 2.7 36.1 0.5 C04 A:7VG200 2.8 33.1 0.5 C07 A:7VG200 3.3 30.3 0.5 C08 A:7VG200 3.3 29.0 0.5 CB A:ALA108 3.7 24.9 1.0 C05 A:7VG200 4.0 38.4 0.5 C01 A:7VG200 4.0 36.8 0.5 CD A:LYS15 4.4 38.0 0.9 C06 A:7VG200 4.5 35.0 0.5 CG A:LYS15 4.5 32.2 0.9 CB A:LYS15 4.7 32.1 0.9 C09 A:7VG200 4.7 25.6 0.5 CG2 A:THR106 4.8 35.0 1.0

Chlorine binding site 2 out of 2 in the Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild-Type Transthyretin in Complex with 5-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]-1,3-Benzenediol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:37.2 occ:0.50 CL1 B:7VG200 0.0 37.2 0.5 C03 B:7VG200 1.7 36.0 0.5 C02 B:7VG200 2.7 36.8 0.5 C04 B:7VG200 2.7 33.3 0.5 C07 B:7VG200 3.0 30.3 0.5 C05 B:7VG200 4.0 36.5 0.5 CD1 B:LEU17 4.0 29.8 1.0 C01 B:7VG200 4.0 38.4 0.5 C08 B:7VG200 4.3 30.7 0.5 C06 B:7VG200 4.5 36.5 0.5 CE B:LYS15 4.7 41.6 1.0

T.P.Smith, I.W.Windsor, K.T.Forest, R.T.Raines. Stilbene Boronic Acids Form A Covalent Bond with Human Transthyretin and Inhibit Its Aggregation. J. Med. Chem. V. 60 7820 2017.
ISSN: ISSN 1520-4804
PubMed: 28920684
DOI: 10.1021/ACS.JMEDCHEM.7B00952