Chlorine in PDB 5u4e: Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid

The structure of Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid, PDB code: 5u4e 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)	26.00 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.029, 85.861, 63.831, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 19.8

The binding sites of Chlorine atom in the Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid (pdb code 5u4e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid, PDB code: 5u4e:
Jump to Chlorine binding site number: 1; 2; 3; 4;

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


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 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:23.3 occ:0.25 CL1 A:XLB200 0.0 23.3 0.2 C14 A:XLB200 1.4 19.4 0.2 C10 A:XLB200 1.7 20.6 0.2 C13 A:XLB200 2.3 22.0 0.2 C09 A:XLB200 2.5 20.5 0.2 C11 A:XLB200 2.7 18.4 0.2 C09 A:XLB200 2.8 20.5 0.2 CD1 A:LEU17 3.0 21.1 1.0 C07 A:XLB200 3.0 19.8 0.2 C08 A:XLB200 3.1 20.8 0.2 C07 A:XLB200 3.1 20.8 0.2 C08 A:XLB200 3.2 20.6 0.2 C12 A:XLB200 3.6 21.3 0.2 C10 A:XLB200 3.7 20.3 0.2 C12 A:XLB200 4.0 20.6 0.2 C14 A:XLB200 4.0 20.5 0.2 C11 A:XLB200 4.1 20.8 0.2 CG A:LEU17 4.3 12.6 1.0 C04 A:XLB200 4.4 17.8 0.2 C04 A:XLB200 4.4 17.9 0.2 C13 A:XLB200 4.5 20.6 0.2 CD2 A:LEU17 4.7 17.5 1.0 C03 A:XLB200 4.7 16.9 0.2 C03 A:XLB200 4.9 16.8 0.2 B01 A:XLB200 4.9 21.8 0.2

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


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 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:21.1 occ:0.25 CL1 A:XLB200 0.0 21.1 0.2 C14 A:XLB200 1.5 20.5 0.2 C10 A:XLB200 1.7 20.3 0.2 C09 A:XLB200 2.4 20.5 0.2 C13 A:XLB200 2.5 20.6 0.2 C08 A:XLB200 2.7 20.6 0.2 C09 A:XLB200 2.7 20.5 0.2 C11 A:XLB200 2.7 20.8 0.2 C08 A:XLB200 2.9 20.8 0.2 C10 A:XLB200 3.7 20.6 0.2 C12 A:XLB200 3.8 20.6 0.2 C07 A:XLB200 3.9 20.8 0.2 C14 A:XLB200 4.0 19.4 0.2 C12 A:XLB200 4.0 21.3 0.2 CD A:LYS15 4.1 21.6 1.0 C07 A:XLB200 4.1 19.8 0.2 CB A:ALA108 4.2 12.9 1.0 C11 A:XLB200 4.2 18.4 0.2 C13 A:XLB200 4.5 22.0 0.2 CE A:LYS15 4.7 26.0 1.0 CG A:LYS15 4.7 19.0 1.0 C04 A:XLB200 4.9 17.9 0.2

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:24.1 occ:0.25 CL1 B:XLB200 0.0 24.1 0.2 C14 B:XLB200 1.5 22.8 0.2 C10 B:XLB200 1.7 23.2 0.2 C13 B:XLB200 2.3 23.6 0.2 C09 B:XLB200 2.6 22.3 0.2 C11 B:XLB200 2.6 22.1 0.2 C09 B:XLB200 2.8 22.2 0.2 C07 B:XLB200 3.0 21.1 0.2 CB B:ALA108 3.1 14.8 1.0 C07 B:XLB200 3.1 21.5 0.2 C08 B:XLB200 3.2 23.2 0.2 C08 B:XLB200 3.2 23.2 0.2 C12 B:XLB200 3.6 21.9 0.2 C10 B:XLB200 3.8 22.0 0.2 CG2 B:VAL121 3.8 21.5 1.0 CG2 B:THR119 3.8 17.1 1.0 C12 B:XLB200 4.0 22.0 0.2 C14 B:XLB200 4.0 22.0 0.2 C11 B:XLB200 4.2 22.2 0.2 C04 B:XLB200 4.4 20.7 0.2 C04 B:XLB200 4.4 20.7 0.2 C13 B:XLB200 4.5 22.2 0.2 CA B:ALA108 4.6 13.0 1.0 C03 B:XLB200 4.8 19.4 0.2 C03 B:XLB200 4.9 19.3 0.2 B01 B:XLB200 4.9 23.4 0.2

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4-Boronic Acid)Ethenyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:26.8 occ:0.25 CL1 B:XLB200 0.0 26.8 0.2 C14 B:XLB200 1.5 22.0 0.2 C10 B:XLB200 1.7 22.0 0.2 C13 B:XLB200 2.5 22.2 0.2 C09 B:XLB200 2.6 22.2 0.2 C11 B:XLB200 2.7 22.2 0.2 C09 B:XLB200 2.7 22.3 0.2 C08 B:XLB200 2.9 23.2 0.2 C08 B:XLB200 3.0 23.2 0.2 C12 B:XLB200 3.8 22.0 0.2 C10 B:XLB200 3.8 23.2 0.2 C12 B:XLB200 4.0 21.9 0.2 C14 B:XLB200 4.0 22.8 0.2 C07 B:XLB200 4.1 21.5 0.2 CD1 B:LEU17 4.1 22.0 1.0 C11 B:XLB200 4.3 22.1 0.2 C07 B:XLB200 4.3 21.1 0.2 C13 B:XLB200 4.5 23.6 0.2 CE B:LYS15 4.7 25.9 1.0 NZ B:LYS15 4.9 28.6 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