Chlorine in PDB 5u4g: Wild-Type Transthyretin in Complex with 2-Boronic Acid-1-[(1E)-2-(3- Boronic Acid)Ethenyl]-4-Chlorobenzene

The structure of Wild-Type Transthyretin in Complex with 2-Boronic Acid-1-[(1E)-2-(3- Boronic Acid)Ethenyl]-4-Chlorobenzene, PDB code: 5u4g 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)	38.50 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.019, 85.118, 64.023, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.3

The binding sites of Chlorine atom in the Wild-Type Transthyretin in Complex with 2-Boronic Acid-1-[(1E)-2-(3- Boronic Acid)Ethenyl]-4-Chlorobenzene (pdb code 5u4g). 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 2-Boronic Acid-1-[(1E)-2-(3- Boronic Acid)Ethenyl]-4-Chlorobenzene, PDB code: 5u4g:
Jump to Chlorine binding site number: 1; 2;

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


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 2-Boronic Acid-1-[(1E)-2-(3- Boronic Acid)Ethenyl]-4-Chlorobenzene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:30.1 occ:0.50 CL01 A:7UV200 0.0 30.1 0.5 C05 A:7UV200 1.8 23.3 0.5 C06 A:7UV200 2.8 22.2 0.5 C04 A:7UV200 2.8 25.7 0.5 C07 A:7UV200 3.3 28.9 0.5 C03 A:7UV200 4.1 24.1 0.5 C01 A:7UV200 4.1 25.8 0.5 C08 A:7UV200 4.4 28.8 0.5 C02 A:7UV200 4.6 22.3 0.5 CD2 A:LEU110 4.8 16.9 1.0

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


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 2-Boronic Acid-1-[(1E)-2-(3- Boronic Acid)Ethenyl]-4-Chlorobenzene within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:30.8 occ:0.50 CL01 B:7UV200 0.0 30.8 0.5 C05 B:7UV200 1.8 24.3 0.5 C04 B:7UV200 2.8 26.6 0.5 C06 B:7UV200 2.8 23.5 0.5 C07 B:7UV200 3.2 29.3 0.5 C03 B:7UV200 4.1 25.5 0.5 C01 B:7UV200 4.1 25.0 0.5 C08 B:7UV200 4.5 30.5 0.5 C02 B:7UV200 4.6 22.5 0.5 CD2 B:LEU110 4.8 19.8 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