Chlorine in PDB 3tct: Structure of Wild-Type Ttr in Complex with Tafamidis

The structure of Structure of Wild-Type Ttr in Complex with Tafamidis, PDB code: 3tct was solved by S.Connelly, J.W.Kelly, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.749, 84.994, 64.334, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 19.2

The binding sites of Chlorine atom in the Structure of Wild-Type Ttr in Complex with Tafamidis (pdb code 3tct). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Wild-Type Ttr in Complex with Tafamidis, PDB code: 3tct:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl128 b:14.3 occ:0.25 CLC A:3MI128 0.0 14.3 0.2 CLD A:3MI128 0.1 14.2 0.2 CAN A:3MI128 1.7 13.8 0.2 CAO A:3MI128 1.7 14.4 0.2 CAH A:3MI128 2.7 13.8 0.2 CAG A:3MI128 2.7 14.5 0.2 CAG A:3MI128 2.7 14.5 0.2 CAI A:3MI128 2.7 15.1 0.2 CD2 A:LEU110 3.9 15.0 1.0 CAQ A:3MI128 3.9 15.1 0.2 CAQ A:3MI128 4.0 15.1 0.2 CAO A:3MI128 4.0 14.4 0.2 CAN A:3MI128 4.0 13.8 0.2 O A:HOH192 4.4 30.4 0.5 CAI A:3MI128 4.5 15.1 0.2 CAH A:3MI128 4.5 13.8 0.2

Chlorine binding site 2 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl128 b:14.3 occ:0.25 CLC A:3MI128 0.0 14.3 0.2 CLD A:3MI128 0.1 14.2 0.2 CAN A:3MI128 1.7 13.8 0.2 CAO A:3MI128 1.7 14.4 0.2 CAH A:3MI128 2.7 13.8 0.2 CAG A:3MI128 2.7 14.5 0.2 CAG A:3MI128 2.7 14.5 0.2 CAI A:3MI128 2.7 15.1 0.2 OG A:SER117 3.3 20.6 0.5 OG A:SER117 3.4 12.3 0.2 CB A:SER117 3.5 12.1 0.2 O A:SER117 3.6 12.1 1.0 C A:SER117 3.6 11.2 1.0 CB A:SER117 3.7 10.9 0.2 N A:THR118 3.7 11.5 1.0 CA A:THR118 3.7 11.8 1.0 C A:THR118 3.7 11.2 1.0 N A:THR119 3.8 11.2 1.0 CB A:SER117 3.9 13.7 0.5 CAQ A:3MI128 3.9 15.1 0.2 CAQ A:3MI128 4.0 15.1 0.2 CAO A:3MI128 4.0 14.4 0.2 CAN A:3MI128 4.0 13.8 0.2 CG2 A:THR119 4.1 12.9 1.0 O A:ALA108 4.1 12.9 1.0 CB A:THR119 4.2 11.9 1.0 N A:LEU110 4.3 10.7 1.0 CB A:LEU110 4.3 12.2 1.0 CA A:SER117 4.3 11.5 0.2 CA A:SER117 4.3 11.4 0.2 O A:THR118 4.3 12.8 1.0 CA A:SER117 4.4 12.9 0.5 O A:HOH192 4.4 30.4 0.5 CAI A:3MI128 4.5 15.1 0.2 CA A:ALA109 4.5 11.6 1.0 CAH A:3MI128 4.5 13.8 0.2 C A:ALA108 4.5 11.4 1.0 C A:ALA109 4.6 11.6 1.0 CA A:THR119 4.6 11.3 1.0 N A:ALA109 4.7 12.2 1.0 OG A:SER117 4.9 5.9 0.2 CB A:ALA108 4.9 13.6 1.0 CA A:LEU110 5.0 10.8 1.0

Chlorine binding site 3 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl128 b:14.2 occ:0.25 CLD A:3MI128 0.0 14.2 0.2 CLC A:3MI128 0.1 14.3 0.2 CAN A:3MI128 1.7 13.8 0.2 CAO A:3MI128 1.7 14.4 0.2 CAH A:3MI128 2.6 13.8 0.2 CAI A:3MI128 2.7 15.1 0.2 CAG A:3MI128 2.7 14.5 0.2 CAG A:3MI128 2.7 14.5 0.2 OG A:SER117 3.2 20.6 0.5 O A:SER117 3.5 12.1 1.0 OG A:SER117 3.5 12.3 0.2 CB A:SER117 3.5 12.1 0.2 C A:SER117 3.5 11.2 1.0 CB A:SER117 3.7 10.9 0.2 N A:THR118 3.7 11.5 1.0 CA A:THR118 3.7 11.8 1.0 C A:THR118 3.8 11.2 1.0 N A:THR119 3.8 11.2 1.0 CB A:SER117 3.9 13.7 0.5 CAQ A:3MI128 3.9 15.1 0.2 CAQ A:3MI128 3.9 15.1 0.2 CAN A:3MI128 4.0 13.8 0.2 CAO A:3MI128 4.0 14.4 0.2 O A:ALA108 4.1 12.9 1.0 N A:LEU110 4.1 10.7 1.0 CG2 A:THR119 4.1 12.9 1.0 CB A:LEU110 4.1 12.2 1.0 CA A:SER117 4.3 11.5 0.2 CA A:SER117 4.3 11.4 0.2 CA A:SER117 4.3 12.9 0.5 CB A:THR119 4.3 11.9 1.0 CA A:ALA109 4.4 11.6 1.0 O A:HOH192 4.4 30.4 0.5 O A:THR118 4.4 12.8 1.0 C A:ALA109 4.4 11.6 1.0 C A:ALA108 4.4 11.4 1.0 CAI A:3MI128 4.5 15.1 0.2 CAH A:3MI128 4.5 13.8 0.2 N A:ALA109 4.6 12.2 1.0 CA A:THR119 4.7 11.3 1.0 CA A:LEU110 4.8 10.8 1.0 OG A:SER117 4.9 5.9 0.2 CB A:ALA108 4.9 13.6 1.0

Chlorine binding site 4 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl128 b:14.2 occ:0.25 CLD A:3MI128 0.0 14.2 0.2 CLC A:3MI128 0.1 14.3 0.2 CAN A:3MI128 1.7 13.8 0.2 CAO A:3MI128 1.7 14.4 0.2 CAH A:3MI128 2.6 13.8 0.2 CAI A:3MI128 2.7 15.1 0.2 CAG A:3MI128 2.7 14.5 0.2 CAG A:3MI128 2.7 14.5 0.2 CAQ A:3MI128 3.9 15.1 0.2 CAQ A:3MI128 3.9 15.1 0.2 CAN A:3MI128 4.0 13.8 0.2 CAO A:3MI128 4.0 14.4 0.2 CD2 A:LEU110 4.0 15.0 1.0 O A:HOH192 4.4 30.4 0.5 CAI A:3MI128 4.5 15.1 0.2 CAH A:3MI128 4.5 13.8 0.2

Chlorine binding site 5 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl128 b:14.0 occ:0.25 CLC B:3MI128 0.0 14.0 0.2 CLD B:3MI128 0.1 14.4 0.2 CAO B:3MI128 1.7 12.4 0.2 CAN B:3MI128 1.7 12.4 0.2 CAI B:3MI128 2.6 14.4 0.2 CAH B:3MI128 2.7 15.5 0.2 CAG B:3MI128 2.7 12.8 0.2 CAG B:3MI128 2.7 12.8 0.2 CAO B:3MI128 3.9 12.4 0.2 CAQ B:3MI128 3.9 13.2 0.2 CAQ B:3MI128 4.0 13.2 0.2 CD2 B:LEU110 4.0 15.4 1.0 CAN B:3MI128 4.0 12.4 0.2 O B:HOH190 4.3 27.9 0.5 CAI B:3MI128 4.4 14.4 0.2 CAH B:3MI128 4.5 15.5 0.2

Chlorine binding site 6 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl128 b:14.0 occ:0.25 CLC B:3MI128 0.0 14.0 0.2 CLD B:3MI128 0.1 14.4 0.2 CAO B:3MI128 1.7 12.4 0.2 CAN B:3MI128 1.7 12.4 0.2 CAI B:3MI128 2.6 14.4 0.2 CAH B:3MI128 2.7 15.5 0.2 CAG B:3MI128 2.7 12.8 0.2 CAG B:3MI128 2.7 12.8 0.2 OG B:SER117 3.3 14.6 0.1 OG B:SER117 3.4 19.1 0.5 O B:SER117 3.5 12.7 1.0 C B:SER117 3.5 10.9 1.0 N B:THR118 3.6 11.2 1.0 CA B:THR118 3.6 11.3 1.0 CB B:SER117 3.7 11.6 0.4 C B:THR118 3.7 11.1 1.0 CB B:SER117 3.8 14.1 0.5 N B:THR119 3.8 11.8 1.0 CB B:SER117 3.9 12.6 0.1 CAO B:3MI128 3.9 12.4 0.2 CAQ B:3MI128 3.9 13.2 0.2 CAQ B:3MI128 4.0 13.2 0.2 CAN B:3MI128 4.0 12.4 0.2 O B:ALA108 4.1 12.5 1.0 CB B:LEU110 4.1 11.4 1.0 CG2 B:THR119 4.2 13.0 1.0 N B:LEU110 4.2 11.7 1.0 CA B:SER117 4.3 11.2 0.4 O B:HOH190 4.3 27.9 0.5 CA B:SER117 4.3 12.6 0.5 CB B:THR119 4.3 12.3 1.0 CA B:SER117 4.3 12.2 0.1 O B:THR118 4.3 12.2 1.0 CAI B:3MI128 4.4 14.4 0.2 CAH B:3MI128 4.5 15.5 0.2 C B:ALA108 4.6 11.8 1.0 CA B:ALA109 4.6 12.7 1.0 C B:ALA109 4.7 11.9 1.0 CA B:THR119 4.7 12.1 1.0 N B:ALA109 4.8 12.7 1.0 CA B:LEU110 4.9 11.7 1.0 OG B:SER117 4.9 9.3 0.4

Chlorine binding site 7 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl128 b:14.4 occ:0.25 CLD B:3MI128 0.0 14.4 0.2 CLC B:3MI128 0.1 14.0 0.2 CAO B:3MI128 1.7 12.4 0.2 CAN B:3MI128 1.8 12.4 0.2 CAI B:3MI128 2.7 14.4 0.2 CAG B:3MI128 2.7 12.8 0.2 CAH B:3MI128 2.7 15.5 0.2 CAG B:3MI128 2.7 12.8 0.2 OG B:SER117 3.4 14.6 0.1 OG B:SER117 3.4 19.1 0.5 C B:SER117 3.6 10.9 1.0 O B:SER117 3.6 12.7 1.0 N B:THR118 3.6 11.2 1.0 CA B:THR118 3.6 11.3 1.0 C B:THR118 3.7 11.1 1.0 CB B:SER117 3.7 11.6 0.4 N B:THR119 3.7 11.8 1.0 CB B:SER117 3.8 14.1 0.5 CB B:SER117 3.9 12.6 0.1 CAO B:3MI128 4.0 12.4 0.2 CAN B:3MI128 4.0 12.4 0.2 CAQ B:3MI128 4.0 13.2 0.2 CAQ B:3MI128 4.0 13.2 0.2 CG2 B:THR119 4.1 13.0 1.0 O B:ALA108 4.1 12.5 1.0 CB B:THR119 4.2 12.3 1.0 CB B:LEU110 4.2 11.4 1.0 O B:HOH190 4.2 27.9 0.5 O B:THR118 4.3 12.2 1.0 CA B:SER117 4.3 11.2 0.4 CA B:SER117 4.3 12.6 0.5 N B:LEU110 4.3 11.7 1.0 CA B:SER117 4.3 12.2 0.1 CAI B:3MI128 4.5 14.4 0.2 CAH B:3MI128 4.5 15.5 0.2 CA B:THR119 4.6 12.1 1.0 C B:ALA108 4.6 11.8 1.0 CA B:ALA109 4.7 12.7 1.0 C B:ALA109 4.8 11.9 1.0 N B:ALA109 4.9 12.7 1.0 OG B:SER117 4.9 9.3 0.4 CA B:LEU110 5.0 11.7 1.0

Chlorine binding site 8 out of 8 in the Structure of Wild-Type Ttr in Complex with Tafamidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Wild-Type Ttr in Complex with Tafamidis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl128 b:14.4 occ:0.25 CLD B:3MI128 0.0 14.4 0.2 CLC B:3MI128 0.1 14.0 0.2 CAO B:3MI128 1.7 12.4 0.2 CAN B:3MI128 1.8 12.4 0.2 CAI B:3MI128 2.7 14.4 0.2 CAG B:3MI128 2.7 12.8 0.2 CAH B:3MI128 2.7 15.5 0.2 CAG B:3MI128 2.7 12.8 0.2 CD2 B:LEU110 3.8 15.4 1.0 CAO B:3MI128 4.0 12.4 0.2 CAN B:3MI128 4.0 12.4 0.2 CAQ B:3MI128 4.0 13.2 0.2 CAQ B:3MI128 4.0 13.2 0.2 O B:HOH190 4.2 27.9 0.5 CAI B:3MI128 4.5 14.4 0.2 CAH B:3MI128 4.5 15.5 0.2

C.E.Bulawa, S.Connelly, M.Devit, L.Wang, C.Weigel, J.A.Fleming, J.Packman, E.T.Powers, R.L.Wiseman, T.R.Foss, I.A.Wilson, J.W.Kelly, R.Labaudiniere. Tafamidis, A Potent and Selective Transthyretin Kinetic Stabilizer That Inhibits the Amyloid Cascade. Proc.Natl.Acad.Sci.Usa V. 109 9629 2012.
ISSN: ISSN 0027-8424
PubMed: 22645360
DOI: 10.1073/PNAS.1121005109