Chlorine in PDB 4fi6: Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide

The structure of Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide, PDB code: 4fi6 was solved by S.Connelly, N.Grimster, I.A.Wilson, J.W.Kelly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.29 / 1.46
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.903, 85.294, 63.758, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.2

The binding sites of Chlorine atom in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide (pdb code 4fi6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide, PDB code: 4fi6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:24.0 occ:0.50 CL1 A:0U7301 0.0 24.0 0.5 C21 A:0U7301 1.8 21.0 0.5 C22 A:0U7301 2.7 22.4 0.5 C20 A:0U7301 2.7 21.5 0.5 CD2 A:LEU110 3.9 20.4 1.0 C23 A:0U7301 3.9 21.6 0.5 C19 A:0U7301 4.0 23.2 0.5 O A:HOH417 4.1 45.3 0.5 C24 A:0U7301 4.5 21.3 0.5

Chlorine binding site 2 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:22.3 occ:0.50 CL2 A:0U7301 0.0 22.3 0.5 C23 A:0U7301 1.8 21.6 0.5 C22 A:0U7301 2.7 22.4 0.5 C24 A:0U7301 2.7 21.3 0.5 OG A:SER117 3.3 22.4 0.5 OG A:SER117 3.4 17.2 0.2 O A:SER117 3.5 16.9 1.0 C A:SER117 3.6 16.9 1.0 CA A:THR118 3.6 14.2 0.5 CA A:THR118 3.6 16.0 0.5 N A:THR119 3.7 14.4 1.0 N A:THR118 3.7 15.1 1.0 C A:THR118 3.7 14.7 1.0 CB A:SER117 3.8 16.0 0.2 CB A:SER117 3.8 17.3 0.2 C21 A:0U7301 3.9 21.0 0.5 O A:ALA108 4.0 16.5 1.0 C19 A:0U7301 4.0 23.2 0.5 CG2 A:THR119 4.0 18.4 1.0 CB A:SER117 4.0 18.6 0.5 CB A:THR119 4.2 16.7 1.0 N A:LEU110 4.2 13.2 1.0 CB A:LEU110 4.3 14.9 1.0 CA A:SER117 4.3 16.2 0.2 CA A:SER117 4.4 16.9 0.2 C A:ALA108 4.4 14.7 1.0 O A:THR118 4.4 16.3 1.0 CA A:ALA109 4.4 14.2 1.0 CA A:SER117 4.4 17.1 0.5 O A:HOH417 4.4 45.3 0.5 C20 A:0U7301 4.5 21.5 0.5 CA A:THR119 4.5 14.7 1.0 C A:ALA109 4.5 14.0 1.0 N A:ALA109 4.6 15.0 1.0 CB A:ALA108 4.8 17.3 1.0 CA A:LEU110 4.9 13.2 1.0

Chlorine binding site 3 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:27.2 occ:0.50 CL1 B:0U7301 0.0 27.2 0.5 C21 B:0U7301 1.7 19.8 0.5 C20 B:0U7301 2.6 18.5 0.5 C22 B:0U7301 2.6 16.5 0.5 CD2 B:LEU110 3.8 17.1 1.0 C23 B:0U7301 3.9 16.1 0.5 C19 B:0U7301 3.9 16.6 0.5 O B:HOH414 3.9 30.3 0.5 C24 B:0U7301 4.4 16.6 0.5

Chlorine binding site 4 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichlorophenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:16.6 occ:0.50 CL2 B:0U7301 0.0 16.6 0.5 C23 B:0U7301 1.7 16.1 0.5 C22 B:0U7301 2.7 16.5 0.5 C24 B:0U7301 2.7 16.6 0.5 OG B:SER117 3.3 13.9 0.1 OG B:SER117 3.5 22.7 0.5 O B:SER117 3.5 15.1 1.0 C B:SER117 3.6 14.2 1.0 CA B:THR118 3.6 14.0 1.0 N B:THR118 3.6 13.7 1.0 N B:THR119 3.7 14.8 1.0 C B:THR118 3.7 14.6 1.0 CB B:SER117 3.8 14.3 0.4 CB B:SER117 3.9 15.9 0.5 C21 B:0U7301 3.9 19.8 0.5 C19 B:0U7301 4.0 16.6 0.5 CB B:SER117 4.0 14.1 0.1 O B:ALA108 4.0 15.6 1.0 CG2 B:THR119 4.0 17.8 1.0 N B:LEU110 4.2 14.2 1.0 CB B:LEU110 4.2 14.4 1.0 O B:HOH414 4.2 30.3 0.5 CB B:THR119 4.2 16.6 1.0 CA B:SER117 4.3 14.8 0.4 O B:THR118 4.3 16.1 1.0 CA B:SER117 4.4 15.8 0.5 CA B:SER117 4.4 14.5 0.1 C B:ALA108 4.4 15.1 1.0 CA B:ALA109 4.4 15.1 1.0 C20 B:0U7301 4.5 18.5 0.5 C B:ALA109 4.6 14.4 1.0 CA B:THR119 4.6 14.8 1.0 N B:ALA109 4.7 15.1 1.0 CA B:LEU110 4.9 14.3 1.0 CB B:ALA108 4.9 16.9 1.0 OG B:SER117 5.0 15.3 0.4

N.P.Grimster, S.Connelly, A.Baranczak, J.Dong, L.B.Krasnova, K.B.Sharpless, E.T.Powers, I.A.Wilson, J.W.Kelly. Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis While Affording A Fluorescent Conjugate. J.Am.Chem.Soc. V. 135 5656 2013.
ISSN: ISSN 0002-7863
PubMed: 23350654
DOI: 10.1021/JA311729D