Chlorine in PDB 3eso: Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide

The structure of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide, PDB code: 3eso was solved by S.Connelly, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.31
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.496, 85.002, 64.745, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.4

The structure of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

The binding sites of Chlorine atom in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide (pdb code 3eso). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide, PDB code: 3eso:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl128 b:24.9 occ:0.50 CLAC A:DZ2128 0.0 24.9 0.5 CAN A:DZ2128 1.7 11.6 0.5 CAI A:DZ2128 2.5 12.0 0.5 CAG A:DZ2128 2.8 15.2 0.5 OG A:SER117 2.9 12.3 0.2 C A:SER117 3.0 12.1 1.0 OG A:SER117 3.0 19.0 0.5 O A:SER117 3.1 14.2 1.0 CB A:SER117 3.1 18.0 0.2 N A:THR118 3.2 12.3 1.0 CB A:SER117 3.2 9.6 0.2 CA A:THR118 3.3 13.0 1.0 CB A:SER117 3.5 13.1 0.5 C A:THR118 3.5 12.2 1.0 N A:THR119 3.7 12.3 1.0 CA A:SER117 3.7 11.6 0.2 CA A:SER117 3.7 12.3 0.2 CA A:SER117 3.8 12.9 0.5 CAT A:DZ2128 3.9 18.0 0.5 CAH A:DZ2128 4.0 14.1 0.5 O A:ALA108 4.1 13.6 1.0 O A:THR118 4.1 13.9 1.0 N A:LEU110 4.1 10.7 1.0 CB A:LEU110 4.2 12.1 1.0 CA A:ALA109 4.4 11.9 1.0 CB A:THR119 4.5 13.1 1.0 CG2 A:THR119 4.5 15.8 1.0 CAO A:DZ2128 4.5 15.2 0.5 OG A:SER117 4.5 14.8 0.2 C A:ALA109 4.5 11.6 1.0 C A:ALA108 4.6 12.1 1.0 CA A:THR119 4.7 11.8 1.0 N A:SER117 4.8 11.9 1.0 N A:ALA109 4.8 11.7 1.0 CB A:THR118 4.8 14.5 1.0 CA A:LEU110 4.9 10.6 1.0 CAM A:DZ2128 4.9 20.3 0.5 OG B:SER115 4.9 11.2 0.5

Chlorine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl128 b:28.6 occ:0.50 CLAD A:DZ2128 0.0 28.6 0.5 CAO A:DZ2128 1.7 15.2 0.5 CAH A:DZ2128 2.7 14.1 0.5 CAT A:DZ2128 2.8 18.0 0.5 CAM A:DZ2128 3.3 20.3 0.5 NAL A:DZ2128 3.4 17.7 0.5 CAI A:DZ2128 4.0 12.0 0.5 CAG A:DZ2128 4.0 15.2 0.5 OAA A:DZ2128 4.3 24.6 0.5 CAS A:DZ2128 4.4 16.4 0.5 CAK A:DZ2128 4.5 17.2 0.5 CAN A:DZ2128 4.5 11.6 0.5

Chlorine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl128 b:24.3 occ:0.50 CLAC B:DZ2128 0.0 24.3 0.5 CAN B:DZ2128 1.7 12.3 0.5 CAI B:DZ2128 2.5 12.5 0.5 CAG B:DZ2128 2.7 15.9 0.5 CAT B:DZ2128 3.9 18.4 0.5 CAH B:DZ2128 4.0 14.3 0.5 CD2 B:LEU110 4.1 14.9 1.0 CAO B:DZ2128 4.5 16.2 0.5 O B:HOH228 4.9 31.5 0.5 CAM B:DZ2128 5.0 20.6 0.5

Chlorine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl128 b:28.5 occ:0.50 CLAD B:DZ2128 0.0 28.5 0.5 CAO B:DZ2128 1.7 16.2 0.5 CAH B:DZ2128 2.7 14.3 0.5 CAT B:DZ2128 2.8 18.4 0.5 CB B:ALA108 3.1 14.1 1.0 CAM B:DZ2128 3.3 20.6 0.5 NAL B:DZ2128 3.5 17.2 0.5 C B:ALA108 3.5 11.8 1.0 O B:ALA108 3.6 12.5 1.0 CG2 B:THR119 3.7 15.0 1.0 N B:ALA109 3.8 12.3 1.0 CA B:ALA108 3.9 12.9 1.0 CAG B:DZ2128 4.0 15.9 0.5 CAI B:DZ2128 4.0 12.5 0.5 OAA B:DZ2128 4.2 27.1 0.5 CA B:ALA109 4.2 12.9 1.0 N B:THR119 4.2 11.7 1.0 C B:ALA109 4.3 11.3 1.0 CAS B:DZ2128 4.4 16.4 0.5 N B:LEU110 4.4 10.8 1.0 CAN B:DZ2128 4.5 12.3 0.5 CAK B:DZ2128 4.5 16.1 0.5 CB B:THR119 4.5 13.0 1.0 CB B:LEU110 4.7 11.6 1.0 O B:ALA109 4.7 14.2 1.0 CA B:THR118 4.8 11.4 1.0 O B:SER117 4.8 14.1 1.0 C B:THR118 4.8 11.6 1.0 CA B:THR119 4.9 11.8 1.0 N B:ALA108 5.0 12.1 1.0

S.M.Johnson, S.Connelly, I.A.Wilson, J.W.Kelly. Toward Optimization of the Second Aryl Substructure Common to Transthyretin Amyloidogenesis Inhibitors Using Biochemical and Structural Studies. J.Med.Chem. V. 52 1115 2009.
ISSN: ISSN 0022-2623
PubMed: 19191553
DOI: 10.1021/JM801347S