Chlorine in PDB 5u4d: Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4- Hydroxyphenyl)Ethenyl]Benzoic Acid

The structure of Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4- Hydroxyphenyl)Ethenyl]Benzoic Acid, PDB code: 5u4d 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 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.207, 84.814, 64.618, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 24.3

The binding sites of Chlorine atom in the Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4- Hydroxyphenyl)Ethenyl]Benzoic Acid (pdb code 5u4d). 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 3-[(1E)-2-(2-Chloro-4- Hydroxyphenyl)Ethenyl]Benzoic Acid, PDB code: 5u4d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4- Hydroxyphenyl)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- Hydroxyphenyl)Ethenyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:20.1 occ:0.50 CL1 A:XLO200 0.0 20.1 0.5 C15 A:XLO200 1.8 17.3 0.5 C14 A:XLO200 2.7 19.2 0.5 C10 A:XLO200 2.8 15.6 0.5 C09 A:XLO200 3.1 18.0 0.5 CB A:LEU110 3.9 12.8 1.0 O A:SER117 3.9 14.5 1.0 C13 A:XLO200 4.0 18.0 0.5 C11 A:XLO200 4.1 17.1 0.5 N A:LEU110 4.1 9.7 1.0 C08 A:XLO200 4.2 22.6 0.5 OG A:SER117 4.3 17.7 0.4 C A:SER117 4.3 15.2 1.0 CG2 A:THR119 4.4 11.8 1.0 O A:ALA108 4.4 13.9 1.0 C A:ALA109 4.4 10.3 1.0 N A:THR119 4.5 10.4 1.0 CB A:SER117 4.5 18.4 0.6 C A:ALA108 4.6 14.5 1.0 C12 A:XLO200 4.6 14.7 0.5 CA A:ALA109 4.6 10.6 1.0 CB A:SER117 4.6 18.4 0.4 CA A:LEU110 4.6 10.7 1.0 CA A:THR118 4.6 10.0 1.0 CB A:ALA108 4.7 12.8 1.0 N A:ALA109 4.7 11.1 1.0 N A:THR118 4.7 10.2 1.0 C A:THR118 4.7 12.0 1.0 CB A:THR119 4.8 14.3 1.0 CD2 A:LEU110 4.9 15.7 1.0

Chlorine binding site 2 out of 2 in the Wild-Type Transthyretin in Complex with 3-[(1E)-2-(2-Chloro-4- Hydroxyphenyl)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- Hydroxyphenyl)Ethenyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:27.1 occ:0.50 CL1 B:XLO200 0.0 27.1 0.5 C15 B:XLO200 1.7 23.2 0.5 C14 B:XLO200 2.7 22.3 0.5 C10 B:XLO200 2.8 22.3 0.5 C09 B:XLO200 3.3 29.1 0.5 C08 B:XLO200 3.6 25.7 0.5 C13 B:XLO200 4.0 23.0 0.5 C11 B:XLO200 4.0 30.4 0.5 C12 B:XLO200 4.6 23.8 0.5 CD2 B:LEU110 4.7 18.8 1.0 C04 B:XLO200 4.9 30.3 0.5

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