Chlorine in PDB 2b77: Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid

The structure of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid, PDB code: 2b77 was solved by S.K.Palaninathan, J.W.Kelly, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.30 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.215, 85.082, 64.401, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 23.8

The binding sites of Chlorine atom in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid (pdb code 2b77). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid, PDB code: 2b77:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl240 b:25.9 occ:0.50 CL A:3CA240 0.0 25.9 0.5 C4 A:3CA240 1.8 23.6 0.5 C5 A:3CA240 2.7 23.9 0.5 C3 A:3CA240 2.8 23.2 0.5 C7 A:3CA240 3.0 23.0 0.5 C13 A:3CA240 3.2 22.7 0.5 C6 A:3CA240 4.1 21.5 0.5 C8 A:3CA240 4.1 21.8 0.5 C2 A:3CA240 4.2 23.9 0.5 O91 A:3CA240 4.4 19.7 0.5 C12 A:3CA240 4.5 23.7 0.5 C1 A:3CA240 4.6 24.4 0.5 C9 A:3CA240 4.7 17.7 0.5

Chlorine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl240 b:24.1 occ:0.50 CL1 A:3CA240 0.0 24.1 0.5 C6 A:3CA240 1.8 21.5 0.5 C5 A:3CA240 2.8 23.9 0.5 C1 A:3CA240 2.8 24.4 0.5 CE A:LYS15 3.6 28.6 1.0 CD A:LYS15 3.8 25.4 1.0 C2 A:3CA240 4.0 23.9 0.5 C4 A:3CA240 4.1 23.6 0.5 NZ A:LYS15 4.2 36.0 1.0 C3 A:3CA240 4.6 23.2 0.5 O A:HOH331 5.0 40.5 1.0

Chlorine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl239 b:26.7 occ:0.50 CL B:3CA239 0.0 26.7 0.5 C4 B:3CA239 1.8 24.6 0.5 C5 B:3CA239 2.7 25.4 0.5 C3 B:3CA239 2.8 22.1 0.5 C7 B:3CA239 3.0 24.0 0.5 C13 B:3CA239 3.2 24.5 0.5 C6 B:3CA239 4.0 23.4 0.5 C8 B:3CA239 4.1 22.7 0.5 C2 B:3CA239 4.1 24.1 0.5 O1 B:3CA239 4.2 20.6 0.5 C12 B:3CA239 4.5 24.1 0.5 C1 B:3CA239 4.6 24.8 0.5 C9 B:3CA239 4.7 18.0 0.5

Chlorine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.2', 4'-Dichloro-4-Hydroxy-1,1'-Biphenyl-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl239 b:23.9 occ:0.50 CL1 B:3CA239 0.0 23.9 0.5 C6 B:3CA239 1.8 23.4 0.5 C5 B:3CA239 2.7 25.4 0.5 C1 B:3CA239 2.8 24.8 0.5 NZ B:LYS15 3.0 37.3 1.0 CE B:LYS15 3.5 33.8 1.0 CD B:LYS15 3.6 30.0 1.0 C4 B:3CA239 4.0 24.6 0.5 C2 B:3CA239 4.1 24.1 0.5 C3 B:3CA239 4.6 22.1 0.5 O B:HOH293 4.9 39.9 1.0 CG B:LYS15 4.9 23.5 1.0

S.L.Adamski-Werner, S.K.Palaninathan, J.C.Sacchettini, J.W.Kelly. Diflunisal Analogues Stabilize the Native State of Transthyretin. Potent Inhibition of Amyloidogenesis. J.Med.Chem. V. 47 355 2004.
ISSN: ISSN 0022-2623
PubMed: 14711308
DOI: 10.1021/JM030347N