Bromine in PDB 3esp: Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide

The structure of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide, PDB code: 3esp 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 (°)	42.583, 85.337, 64.284, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.1

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

Bromine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:41.0 occ:0.50 BRAF A:DZ3128 0.0 41.0 0.5 CAP A:DZ3128 2.0 30.1 0.5 CAT A:DZ3128 3.0 30.3 0.5 CAH A:DZ3128 3.1 25.0 0.5 OAE A:DZ3128 3.2 30.3 0.5 O A:HOH204 3.4 31.8 1.0 O A:HOH164 3.5 36.8 1.0 CG2 A:THR106 3.8 16.6 1.0 CE A:MET13 3.9 19.9 1.0 CD A:LYS15 4.0 21.3 1.0 CAQ A:DZ3128 4.3 26.9 0.5 CAR A:DZ3128 4.4 23.0 0.5 CB A:LYS15 4.7 16.0 1.0 CB A:THR106 4.7 14.4 1.0 OG1 A:THR106 4.8 18.1 1.0 CAI A:DZ3128 4.8 24.1 0.5 NZ A:LYS15 4.9 25.4 1.0 CG A:LYS15 5.0 19.2 1.0

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:26.3 occ:0.50 BRAG A:DZ3128 0.0 26.3 0.5 CAQ A:DZ3128 1.9 26.9 0.5 CAI A:DZ3128 2.7 24.1 0.5 CAT A:DZ3128 3.0 30.3 0.5 OAE A:DZ3128 3.3 30.3 0.5 NZ A:LYS15 3.5 25.4 1.0 CE A:LYS15 3.8 24.4 1.0 CAR A:DZ3128 4.0 23.0 0.5 CAP A:DZ3128 4.3 30.1 0.5 CAH A:DZ3128 4.6 25.0 0.5 CD A:LYS15 4.8 21.3 1.0 NAL A:DZ3128 4.9 18.8 0.5

Bromine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:43.9 occ:0.50 BRAF B:DZ3128 0.0 43.9 0.5 CAP B:DZ3128 1.9 26.8 0.5 CAT B:DZ3128 2.7 23.3 0.5 CAH B:DZ3128 2.9 22.2 0.5 OAE B:DZ3128 3.0 21.8 0.5 O B:HOH171 3.3 36.7 1.0 CD B:LYS15 4.0 21.5 1.0 CAQ B:DZ3128 4.0 22.6 0.5 CG2 B:THR106 4.2 16.5 1.0 CAR B:DZ3128 4.2 19.6 0.5 CE B:MET13 4.2 21.5 1.0 CAI B:DZ3128 4.6 19.6 0.5 NZ B:LYS15 4.7 27.4 1.0 CB B:LYS15 4.8 15.2 1.0 CE B:LYS15 4.9 19.1 1.0 CG B:LYS15 4.9 18.0 1.0

Bromine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Human Transthyretin (Ttr) Complexed with N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:24.9 occ:0.50 BRAG B:DZ3128 0.0 24.9 0.5 CAQ B:DZ3128 1.8 22.6 0.5 CAI B:DZ3128 2.7 19.6 0.5 CAT B:DZ3128 2.8 23.3 0.5 OAE B:DZ3128 3.0 21.8 0.5 NZ B:LYS15 3.4 27.4 1.0 CAR B:DZ3128 4.0 19.6 0.5 CE B:LYS15 4.0 19.1 1.0 CAP B:DZ3128 4.0 26.8 0.5 CAH B:DZ3128 4.5 22.2 0.5 O B:HOH172 4.7 38.3 1.0 CD B:LYS15 4.9 21.5 1.0 NAL B:DZ3128 4.9 16.1 0.5

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