Chlorine in PDB 8aww: Transthyretin Conjugated with A Tafamidis Derivative

The structure of Transthyretin Conjugated with A Tafamidis Derivative, PDB code: 8aww was solved by L.Cerofolini, K.Vasa, E.Bianconi, M.Salobehaj, G.Cappelli, G.Licciardi, A.Perez-Rafols, L.D.Padilla Cortes, S.Antonacci, D.Rizzo, E.Ravera, V.Calderone, G.Parigi, C.Luchinat, A.Macchiarulo, S.Menichetti, M.Fragai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.47 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.48, 85.34, 63.79, 90, 90, 90
R / Rfree (%)	17.8 / 20.3

The binding sites of Chlorine atom in the Transthyretin Conjugated with A Tafamidis Derivative (pdb code 8aww). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Transthyretin Conjugated with A Tafamidis Derivative, PDB code: 8aww:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Transthyretin Conjugated with A Tafamidis Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Transthyretin Conjugated with A Tafamidis Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.8 occ:0.42 CL20 A:OIT201 0.0 18.8 0.4 C19 A:OIT201 1.8 18.1 0.4 C18 A:OIT201 2.7 19.2 0.4 C21 A:OIT201 2.8 18.3 0.4 C17 A:OIT201 4.0 21.5 0.4 C22 A:OIT201 4.0 18.0 0.4 CD2 A:LEU110 4.3 17.7 1.0 C24 A:OIT201 4.5 19.2 0.4 O A:HOH344 4.7 19.7 0.5 C16 A:OIT201 5.0 24.1 0.4

Chlorine binding site 2 out of 4 in the Transthyretin Conjugated with A Tafamidis Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Transthyretin Conjugated with A Tafamidis Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:15.3 occ:0.42 CL23 A:OIT201 0.0 15.3 0.4 C22 A:OIT201 1.8 18.0 0.4 C21 A:OIT201 2.7 18.3 0.4 C24 A:OIT201 2.8 19.2 0.4 OG A:SER117 3.0 29.5 1.0 O A:SER117 3.6 14.4 1.0 C A:SER117 3.6 13.5 1.0 N A:THR118 3.8 12.1 1.0 CA A:THR118 3.8 11.5 1.0 CB A:SER117 3.8 19.1 1.0 C A:THR118 3.8 13.5 1.0 N A:THR119 3.9 12.1 1.0 C19 A:OIT201 4.0 18.1 0.4 C17 A:OIT201 4.0 21.5 0.4 O A:HOH344 4.1 19.7 0.5 CG2 A:THR119 4.2 17.9 1.0 CB A:LEU110 4.2 13.2 1.0 CB A:THR119 4.2 15.5 1.0 N A:LEU110 4.2 10.0 1.0 O A:ALA108 4.3 13.5 1.0 CA A:SER117 4.4 11.7 1.0 O A:THR118 4.4 17.9 1.0 C18 A:OIT201 4.5 19.2 0.4 CA A:ALA109 4.7 12.4 1.0 CA A:THR119 4.7 11.6 1.0 C A:ALA109 4.7 13.9 1.0 C A:ALA108 4.7 11.9 1.0 CA A:LEU110 4.9 11.7 1.0 N A:ALA109 5.0 12.3 1.0 OG B:SER115 5.0 18.3 1.0

Chlorine binding site 3 out of 4 in the Transthyretin Conjugated with A Tafamidis Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Transthyretin Conjugated with A Tafamidis Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:16.6 occ:0.38 CL20 B:OIT201 0.0 16.6 0.4 C19 B:OIT201 1.8 21.8 0.4 C18 B:OIT201 2.8 25.1 0.4 C21 B:OIT201 2.8 23.1 0.4 CD2 B:LEU110 4.0 18.8 1.0 C17 B:OIT201 4.1 27.1 0.4 C22 B:OIT201 4.1 21.7 0.4 O B:HOH377 4.1 25.7 0.5 C24 B:OIT201 4.6 25.4 0.4

Chlorine binding site 4 out of 4 in the Transthyretin Conjugated with A Tafamidis Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Transthyretin Conjugated with A Tafamidis Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.4 occ:0.38 CL23 B:OIT201 0.0 19.4 0.4 C22 B:OIT201 1.8 21.7 0.4 C24 B:OIT201 2.7 25.4 0.4 C21 B:OIT201 2.8 23.1 0.4 O B:SER117 3.5 14.2 1.0 C B:SER117 3.7 15.7 1.0 CA B:THR118 3.8 12.5 1.0 O B:ALA108 3.8 14.4 1.0 N B:THR119 3.8 12.2 1.0 N B:THR118 3.8 13.2 1.0 N B:LEU110 3.9 10.2 1.0 C B:THR118 3.9 15.8 1.0 CB B:SER117 3.9 17.1 1.0 CB B:LEU110 4.0 12.7 1.0 C17 B:OIT201 4.0 27.1 0.4 C19 B:OIT201 4.1 21.8 0.4 CG2 B:THR119 4.2 19.9 1.0 C B:ALA108 4.2 14.0 1.0 CA B:ALA109 4.2 13.3 1.0 C B:ALA109 4.2 15.3 1.0 CB B:THR119 4.3 17.7 1.0 N B:ALA109 4.4 12.3 1.0 CA B:SER117 4.5 12.8 1.0 O B:HOH377 4.5 25.7 0.5 C18 B:OIT201 4.5 25.1 0.4 CA B:LEU110 4.5 13.7 1.0 O B:THR118 4.6 17.6 1.0 CB B:ALA108 4.6 14.7 1.0 CA B:THR119 4.7 11.2 1.0

L.Cerofolini, K.Vasa, E.Bianconi, M.Salobehaj, G.Cappelli, A.Bonciani, G.Licciardi, A.Perez-Rafols, L.Padilla-Cortes, S.Antonacci, D.Rizzo, E.Ravera, C.Viglianisi, V.Calderone, G.Parigi, C.Luchinat, A.Macchiarulo, S.Menichetti, M.Fragai. Combining Solid-State uc(Nmr) with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates. Angew.Chem.Int.Ed.Engl. 03202 2023.
ISSN: ESSN 1521-3773
PubMed: 37276329
DOI: 10.1002/ANIE.202303202