Chlorine in PDB 4fi8: Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide

The structure of Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide, PDB code: 4fi8 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)	86.14 / 1.22
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.185, 86.143, 63.693, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.7

The structure of Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide (pdb code 4fi8). 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 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide, PDB code: 4fi8:
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 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-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 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:16.4 occ:0.50 CL8 A:0UC301 0.0 16.4 0.5 C7 A:0UC301 1.8 15.5 0.5 C2 A:0UC301 2.7 16.4 0.5 C6 A:0UC301 2.8 15.6 0.5 O1 A:0UC301 2.9 17.1 0.5 OG A:SER117 3.2 19.6 0.5 O A:SER117 3.4 13.4 1.0 OG A:SER117 3.4 11.7 0.2 C A:SER117 3.5 12.7 1.0 CA A:THR118 3.7 12.5 1.0 N A:THR118 3.7 12.3 1.0 CB A:SER117 3.8 16.7 0.5 C A:THR118 3.8 12.4 1.0 N A:THR119 3.8 12.6 1.0 CB A:SER117 3.8 14.8 0.2 CB A:SER117 3.9 13.9 0.2 CG2 A:THR119 4.0 16.6 1.0 C3 A:0UC301 4.0 17.8 0.5 O A:ALA108 4.0 13.5 1.0 C5 A:0UC301 4.0 17.7 0.5 N A:LEU110 4.1 11.7 1.0 CB A:LEU110 4.2 12.8 1.0 CB A:THR119 4.2 14.8 1.0 CA A:SER117 4.3 14.4 0.5 CA A:SER117 4.3 13.8 0.2 CA A:SER117 4.4 13.2 0.2 C A:ALA108 4.4 12.1 1.0 CA A:ALA109 4.4 12.0 1.0 O A:THR118 4.5 14.0 1.0 C4 A:0UC301 4.5 15.8 0.5 C A:ALA109 4.5 12.1 1.0 N A:ALA109 4.6 12.7 1.0 CA A:THR119 4.6 13.1 1.0 CB A:ALA108 4.8 16.1 1.0 CA A:LEU110 4.8 11.5 1.0

Chlorine binding site 2 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-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 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:22.6 occ:0.50 CL9 A:0UC301 0.0 22.6 0.5 C3 A:0UC301 1.8 17.8 0.5 C4 A:0UC301 2.7 15.8 0.5 C2 A:0UC301 2.7 16.4 0.5 O1 A:0UC301 2.9 17.1 0.5 CD2 A:LEU110 3.8 16.5 1.0 C7 A:0UC301 4.0 15.5 0.5 C5 A:0UC301 4.0 17.7 0.5 C6 A:0UC301 4.5 15.6 0.5

Chlorine binding site 3 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-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 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:21.5 occ:0.50 CL8 B:0UC301 0.0 21.5 0.5 C7 B:0UC301 1.8 17.5 0.5 C6 B:0UC301 2.7 17.5 0.5 C2 B:0UC301 2.7 16.0 0.5 O1 B:0UC301 3.0 16.3 0.5 CD2 B:LEU110 3.7 16.7 1.0 C3 B:0UC301 4.0 15.5 0.5 C5 B:0UC301 4.0 17.4 0.5 C4 B:0UC301 4.5 16.5 0.5

Chlorine binding site 4 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-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 4-Bromo-3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:17.5 occ:0.50 CL9 B:0UC301 0.0 17.5 0.5 C3 B:0UC301 1.8 15.5 0.5 C2 B:0UC301 2.7 16.0 0.5 C4 B:0UC301 2.7 16.5 0.5 O1 B:0UC301 2.9 16.3 0.5 OG B:SER117 3.3 20.6 0.5 OG B:SER117 3.5 14.9 0.2 O B:SER117 3.5 13.9 1.0 C B:SER117 3.6 13.1 1.0 CA B:THR118 3.6 12.9 1.0 N B:THR118 3.7 12.6 1.0 N B:THR119 3.7 13.0 1.0 C B:THR118 3.7 13.0 1.0 CB B:SER117 3.9 16.6 0.5 CB B:SER117 3.9 14.5 0.2 CG2 B:THR119 3.9 16.5 1.0 C7 B:0UC301 4.0 17.5 0.5 O B:ALA108 4.0 14.0 1.0 C5 B:0UC301 4.0 17.4 0.5 CB B:SER117 4.0 14.9 0.2 N B:LEU110 4.2 12.6 1.0 CB B:THR119 4.2 15.4 1.0 CB B:LEU110 4.2 13.1 1.0 CA B:SER117 4.4 14.2 0.5 O B:THR118 4.4 14.0 1.0 CA B:SER117 4.4 13.5 0.2 CA B:SER117 4.4 13.8 0.2 C B:ALA108 4.4 13.6 1.0 C6 B:0UC301 4.5 17.5 0.5 CA B:ALA109 4.5 13.8 1.0 CA B:THR119 4.5 14.4 1.0 C B:ALA109 4.6 13.0 1.0 N B:ALA109 4.7 13.9 1.0 CB B:ALA108 4.8 16.8 1.0 CA B:LEU110 4.9 12.4 1.0

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