Chlorine in PDB 4fi7: Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 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 3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide, PDB code: 4fi7 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)	85.76 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.968, 85.757, 63.193, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.5

The binding sites of Chlorine atom in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide (pdb code 4fi7). 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-Dichloro-4-Hydroxyphenyl)-1,3,4-Oxadiazol-2-Yl)- Benzenesulfonamide, PDB code: 4fi7:
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-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 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:18.1 occ:0.50 CL8 A:0UA301 0.0 18.1 0.5 C7 A:0UA301 1.8 16.3 0.5 C2 A:0UA301 2.7 19.3 0.5 C6 A:0UA301 2.7 19.1 0.5 O1 A:0UA301 3.0 19.7 0.5 OG A:SER117 3.0 15.7 0.2 OG A:SER117 3.3 11.8 0.2 O A:SER117 3.4 15.5 1.0 C A:SER117 3.4 14.1 1.0 N A:THR118 3.5 13.7 1.0 CA A:THR118 3.6 14.1 1.0 CB A:SER117 3.6 15.6 0.2 C A:THR118 3.7 14.0 1.0 CB A:SER117 3.7 17.4 0.5 N A:THR119 3.8 14.7 1.0 CB A:SER117 3.8 14.7 0.2 C3 A:0UA301 4.0 19.6 0.5 C5 A:0UA301 4.0 20.5 0.5 CG2 A:THR119 4.0 17.4 1.0 CA A:SER117 4.1 14.8 0.2 O A:ALA108 4.2 16.4 1.0 CA A:SER117 4.2 15.7 0.5 CA A:SER117 4.2 14.2 0.2 CB A:THR119 4.2 16.8 1.0 N A:LEU110 4.2 13.7 1.0 CB A:LEU110 4.3 15.1 1.0 O A:THR118 4.3 16.9 1.0 C4 A:0UA301 4.5 21.1 0.5 CA A:ALA109 4.5 14.3 1.0 C A:ALA108 4.6 15.0 1.0 CA A:THR119 4.6 15.1 1.0 C A:ALA109 4.7 14.5 1.0 N A:ALA109 4.8 14.9 1.0 CA A:LEU110 4.9 13.5 1.0 CB A:ALA108 5.0 17.8 1.0 OG A:SER117 5.0 23.6 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-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 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:27.6 occ:0.50 CL9 A:0UA301 0.0 27.6 0.5 C3 A:0UA301 1.7 19.6 0.5 C4 A:0UA301 2.6 21.1 0.5 C2 A:0UA301 2.7 19.3 0.5 O1 A:0UA301 3.0 19.7 0.5 CD2 A:LEU110 3.8 18.6 1.0 C5 A:0UA301 3.9 20.5 0.5 C7 A:0UA301 3.9 16.3 0.5 C6 A:0UA301 4.5 19.1 0.5

Chlorine binding site 3 out of 4 in the Kinetic Stabilization of Transthyretin Through Covalent Modification of K15 By 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 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:24.2 occ:0.50 CL8 B:0UA301 0.0 24.2 0.5 C7 B:0UA301 1.8 18.1 0.5 C6 B:0UA301 2.7 17.4 0.5 C2 B:0UA301 2.7 17.0 0.5 O1 B:0UA301 3.0 19.0 0.5 CD2 B:LEU110 3.7 17.6 1.0 C5 B:0UA301 4.0 17.2 0.5 C3 B:0UA301 4.0 17.2 0.5 C4 B:0UA301 4.5 18.2 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-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 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:19.2 occ:0.50 CL9 B:0UA301 0.0 19.2 0.5 C3 B:0UA301 1.8 17.2 0.5 C2 B:0UA301 2.7 17.0 0.5 C4 B:0UA301 2.7 18.2 0.5 O1 B:0UA301 2.9 19.0 0.5 OG B:SER117 3.0 16.8 0.2 OG B:SER117 3.4 12.6 0.2 C B:SER117 3.5 14.2 1.0 O B:SER117 3.5 15.8 1.0 N B:THR118 3.6 14.2 1.0 CB B:SER117 3.6 15.7 0.2 CA B:THR118 3.6 14.1 1.0 CB B:SER117 3.7 17.2 0.5 C B:THR118 3.7 13.8 1.0 N B:THR119 3.8 14.5 1.0 CB B:SER117 3.8 14.8 0.2 C7 B:0UA301 4.0 18.1 0.5 C5 B:0UA301 4.0 17.2 0.5 CG2 B:THR119 4.0 18.1 1.0 O B:ALA108 4.1 16.0 1.0 CA B:SER117 4.2 15.3 0.2 CB B:THR119 4.2 16.9 1.0 N B:LEU110 4.2 14.1 1.0 CA B:SER117 4.2 16.2 0.5 CB B:LEU110 4.2 14.9 1.0 CA B:SER117 4.3 14.8 0.2 O B:THR118 4.4 16.1 1.0 C6 B:0UA301 4.5 17.4 0.5 CA B:ALA109 4.6 15.2 1.0 C B:ALA108 4.6 14.9 1.0 CA B:THR119 4.6 15.6 1.0 C B:ALA109 4.7 14.2 1.0 N B:ALA109 4.8 14.9 1.0 CA B:LEU110 4.9 14.1 1.0 OG A:SER115 5.0 20.0 0.5 CB B:ALA108 5.0 16.9 1.0 OG B:SER117 5.0 22.7 0.5

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