Chlorine in PDB 5u4f: Wild-Type Transthyretin in Complex with 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene

The structure of Wild-Type Transthyretin in Complex with 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene, PDB code: 5u4f 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 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.920, 85.223, 63.942, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 22

The binding sites of Chlorine atom in the Wild-Type Transthyretin in Complex with 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene (pdb code 5u4f). 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 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene, PDB code: 5u4f:
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 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene


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 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:41.5 occ:0.50 CL1 A:IWW200 0.0 41.5 0.5 C05 A:IWW200 1.7 32.4 0.5 C06 A:IWW200 2.7 33.8 0.5 C04 A:IWW200 2.7 29.6 0.5 C07 A:IWW200 3.2 28.7 0.5 C03 A:IWW200 3.9 34.0 0.5 CB A:ALA108 4.0 20.0 1.0 C01 A:IWW200 4.0 36.1 0.5 C02 A:IWW200 4.4 39.3 0.5 C08 A:IWW200 4.5 24.3 0.5 CD A:LYS15 4.6 30.3 1.0 CG A:LYS15 4.8 25.3 1.0 CG2 A:THR106 4.9 25.0 1.0 CB A:LYS15 4.9 19.8 1.0

Chlorine binding site 2 out of 4 in the Wild-Type Transthyretin in Complex with 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene


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 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:27.8 occ:0.50 CL2 A:IWW200 0.0 27.8 0.5 C10 A:IWW200 1.7 22.9 0.5 C11 A:IWW200 2.6 22.8 0.5 C09 A:IWW200 2.7 23.1 0.5 C08 A:IWW200 3.1 24.3 0.5 C12 A:IWW200 4.0 23.5 0.5 C14 A:IWW200 4.0 24.5 0.5 C07 A:IWW200 4.3 28.7 0.5 C13 A:IWW200 4.5 21.2 0.5 CD2 A:LEU110 4.8 19.7 1.0

Chlorine binding site 3 out of 4 in the Wild-Type Transthyretin in Complex with 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene


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 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:34.5 occ:0.50 CL1 B:IWW200 0.0 34.5 0.5 C05 B:IWW200 1.7 28.5 0.5 C06 B:IWW200 2.7 32.0 0.5 C04 B:IWW200 2.7 27.9 0.5 C07 B:IWW200 3.2 27.1 0.5 CB B:ALA108 3.8 18.6 1.0 C03 B:IWW200 4.0 28.9 0.5 C01 B:IWW200 4.0 31.7 0.5 CD B:LYS15 4.4 31.2 1.0 C02 B:IWW200 4.5 32.6 0.5 C08 B:IWW200 4.5 25.4 0.5 CG2 B:VAL121 4.5 24.3 1.0 CG2 B:THR106 4.7 24.1 1.0

Chlorine binding site 4 out of 4 in the Wild-Type Transthyretin in Complex with 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene


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 1,1'-(1E)-(1,2-Ethenediyl) Bis[2-Chloro-4-Boronic Acid]Benzene within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:29.0 occ:0.50 CL2 B:IWW200 0.0 29.0 0.5 C10 B:IWW200 1.7 22.5 0.5 C11 B:IWW200 2.7 23.1 0.5 C09 B:IWW200 2.7 24.2 0.5 C08 B:IWW200 3.0 25.4 0.5 C14 B:IWW200 4.0 25.4 0.5 C12 B:IWW200 4.0 25.8 0.5 C07 B:IWW200 4.3 27.1 0.5 C13 B:IWW200 4.5 22.6 0.5 CD2 B:LEU110 4.8 20.9 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