Chlorine in PDB 6fft: Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue)

The structure of Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue), PDB code: 6fft was solved by A.W.Yee, M.Moulin, M.P.Blakeley, M.Haertlein, E.P.Mitchell, V.T.Forsyth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.901, 85.703, 65.540, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 28

The binding sites of Chlorine atom in the Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue) (pdb code 6fft). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue), PDB code: 6fft:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:24.9 occ:0.53 CLC A:3MI201 0.0 24.9 0.5 CAN A:3MI201 1.8 26.4 0.5 CAG A:3MI201 2.7 23.0 0.5 HAG A:3MI201 2.7 22.3 0.5 CAH A:3MI201 2.8 24.4 0.5 DB3 A:SER117 3.0 22.8 1.0 HAH A:3MI201 3.0 25.9 0.5 DB2 A:SER117 3.2 23.5 1.0 DA A:THR118 3.4 19.7 1.0 DB A:THR119 3.5 25.6 1.0 CB A:SER117 3.5 20.0 1.0 DG21 A:THR119 3.6 27.2 1.0 C A:SER117 3.7 23.1 1.0 DB3 A:LEU110 3.7 21.2 1.0 O A:SER117 3.7 21.5 1.0 N A:THR118 3.7 18.7 1.0 D A:THR119 3.7 22.5 0.0 H A:THR119 3.7 22.4 1.0 DG22 A:THR119 3.8 25.0 1.0 N A:THR119 3.8 20.8 1.0 C A:THR118 3.9 23.1 1.0 CA A:THR118 3.9 18.5 1.0 CAO A:3MI201 4.0 24.5 0.5 D A:LEU110 4.0 21.8 0.0 DB2 A:LEU110 4.0 21.1 1.0 H A:LEU110 4.0 21.6 1.0 H A:THR118 4.1 21.9 0.9 CG2 A:THR119 4.1 21.2 1.0 CAQ A:3MI201 4.1 23.7 0.5 D A:THR118 4.1 21.9 0.1 DA A:ALA109 4.2 26.8 1.0 CB A:THR119 4.2 21.5 1.0 DG B:SER115 4.2 23.4 1.0 CA A:SER117 4.2 21.8 1.0 HG B:SER115 4.3 23.6 0.0 O A:THR118 4.3 22.6 1.0 CB A:LEU110 4.4 19.3 1.0 N A:LEU110 4.5 20.6 1.0 CAI A:3MI201 4.5 24.5 0.5 O A:ALA108 4.6 22.4 1.0 CA A:THR119 4.7 22.0 1.0 OG A:SER117 4.7 27.4 1.0 OG B:SER115 4.7 33.1 1.0 DB1 A:ALA108 4.7 26.9 1.0 DD22 A:LEU110 4.8 24.1 1.0 DD23 A:LEU110 4.8 24.5 1.0 DB3 A:ALA108 4.9 25.0 1.0 DA A:SER117 4.9 24.7 1.0 HG A:SER117 4.9 24.0 0.2 CA A:ALA109 5.0 24.0 1.0 C A:ALA108 5.0 25.7 1.0

Chlorine binding site 2 out of 4 in the Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:23.5 occ:0.53 CLD A:3MI201 0.0 23.5 0.5 CAO A:3MI201 1.7 24.5 0.5 CAI A:3MI201 2.6 24.5 0.5 CAG A:3MI201 2.7 23.0 0.5 HAI A:3MI201 2.7 26.0 0.5 HAG A:3MI201 2.9 22.3 0.5 DD22 A:LEU110 3.6 24.1 1.0 CAQ A:3MI201 3.9 23.7 0.5 CAN A:3MI201 4.0 26.4 0.5 CAH A:3MI201 4.5 24.4 0.5 CD2 A:LEU110 4.5 30.3 1.0 DD23 A:LEU110 4.7 24.5 1.0 DD21 A:LEU110 4.8 28.1 1.0 CAR A:3MI201 4.8 27.7 0.5 OAL A:3MI201 4.9 28.5 0.5

Chlorine binding site 3 out of 4 in the Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:29.9 occ:0.62 CLC B:3MI201 0.0 29.9 0.6 CAN B:3MI201 1.8 29.1 0.6 CAG B:3MI201 2.7 28.2 0.6 HAG B:3MI201 2.8 25.7 0.6 CAH B:3MI201 2.8 28.5 0.6 DD22 B:LEU110 2.9 25.4 1.0 HAH B:3MI201 3.0 29.8 0.6 CD2 B:LEU110 3.7 30.2 1.0 DD21 B:LEU110 3.9 28.1 1.0 DD23 B:LEU110 3.9 26.3 1.0 CAO B:3MI201 4.0 28.6 0.6 CAQ B:3MI201 4.1 28.5 0.6 CAI B:3MI201 4.6 28.5 0.6 DB2 B:LEU110 4.8 23.6 1.0

Chlorine binding site 4 out of 4 in the Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Neutron Structure of Human Transthyretin (Ttr) S52P Mutant in Complex with Tafamidis at Room Temperature to 2A Resolution (Quasi-Laue) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:29.9 occ:0.62 CLD B:3MI201 0.0 29.9 0.6 CAO B:3MI201 1.6 28.6 0.6 CAI B:3MI201 2.6 28.5 0.6 CAG B:3MI201 2.7 28.2 0.6 HAI B:3MI201 2.7 30.0 0.6 HAG B:3MI201 2.9 25.7 0.6 DG22 B:THR119 3.1 26.4 1.0 DA B:THR118 3.1 23.1 1.0 DB2 B:SER117 3.3 17.8 1.0 DB2 B:LEU110 3.3 23.6 1.0 O B:SER117 3.5 21.6 1.0 D B:LEU110 3.5 23.0 0.0 H B:LEU110 3.6 22.9 1.0 DB3 B:LEU110 3.6 24.3 1.0 H B:THR119 3.7 25.4 1.0 C B:SER117 3.7 21.7 1.0 D B:THR119 3.7 25.4 0.0 DA B:ALA109 3.7 25.1 1.0 DB B:THR119 3.7 26.3 1.0 CA B:THR118 3.8 19.9 1.0 DB3 B:SER117 3.8 20.6 1.0 N B:THR118 3.8 20.3 1.0 CAQ B:3MI201 3.9 28.5 0.6 N B:THR119 3.9 23.3 1.0 CB B:SER117 3.9 20.7 1.0 CAN B:3MI201 3.9 29.1 0.6 C B:THR118 3.9 25.0 1.0 N B:LEU110 3.9 22.4 1.0 CG2 B:THR119 4.0 23.2 1.0 CB B:LEU110 4.0 20.3 1.0 O B:ALA108 4.0 26.5 1.0 DG21 B:THR119 4.2 27.7 1.0 DB3 B:ALA108 4.2 28.4 1.0 CB B:THR119 4.3 26.0 1.0 C B:ALA108 4.3 23.0 1.0 C B:ALA109 4.3 22.8 1.0 CA B:ALA109 4.4 23.1 1.0 CAH B:3MI201 4.4 28.5 0.6 DB1 B:ALA108 4.5 27.1 1.0 CA B:SER117 4.5 19.8 1.0 D B:THR118 4.5 22.8 0.1 H B:THR118 4.5 22.7 0.9 N B:ALA109 4.5 21.8 1.0 DD22 B:LEU110 4.5 25.4 1.0 CA B:LEU110 4.6 20.8 1.0 O B:THR118 4.6 21.9 1.0 CA B:THR119 4.8 23.7 1.0 CB B:ALA108 4.8 24.2 1.0 DD23 B:LEU110 4.8 26.3 1.0 CAR B:3MI201 4.9 32.3 0.6 DG23 B:THR119 4.9 30.9 1.0

A.W.Yee, M.Aldeghi, M.P.Blakeley, A.Ostermann, P.J.Mas, M.Moulin, D.De Sanctis, M.W.Bowler, C.Mueller-Dieckmann, E.P.Mitchell, M.Haertlein, B.L.De Groot, E.Boeri Erba, V.T.Forsyth. A Molecular Mechanism For Transthyretin Amyloidogenesis. Nat Commun V. 10 925 2019.
ISSN: ESSN 2041-1723
PubMed: 30804345
DOI: 10.1038/S41467-019-08609-Z