Bromine in PDB 3cn4: Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide

The structure of Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide, PDB code: 3cn4 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)	32.79 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.605, 85.230, 64.322, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.2

The binding sites of Bromine atom in the Human Transthyretin (Ttr) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide (pdb code 3cn4). 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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide, PDB code: 3cn4:
Jump to Bromine binding site number: 1; 2; 3; 4;

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


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:38.1 occ:0.50 BRAC A:LJ5128 0.0 38.1 0.5 CAO A:LJ5128 1.9 31.1 0.5 CAJ A:LJ5128 2.9 30.4 0.5 CAR A:LJ5128 2.9 30.7 0.5 OAB A:LJ5128 3.1 32.4 0.5 NZ A:LYS15 3.4 27.2 1.0 CE A:LYS15 4.0 22.9 1.0 CAP A:LJ5128 4.2 30.2 0.5 CAN A:LJ5128 4.2 31.9 0.5 CAK A:LJ5128 4.7 30.6 0.5 CD A:LYS15 4.9 21.5 1.0 CD1 A:LEU17 4.9 21.6 1.0

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


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:35.5 occ:0.50 BRAD A:LJ5128 0.0 35.5 0.5 CAP A:LJ5128 1.9 30.2 0.5 CAK A:LJ5128 2.8 30.6 0.5 CAR A:LJ5128 2.9 30.7 0.5 OAB A:LJ5128 3.2 32.4 0.5 CG2 A:THR106 4.0 19.0 1.0 CAN A:LJ5128 4.1 31.9 0.5 CAO A:LJ5128 4.2 31.1 0.5 CB A:ALA108 4.2 18.9 1.0 CD A:LYS15 4.4 21.5 1.0 CAJ A:LJ5128 4.6 30.4 0.5 CG2 A:VAL121 4.8 23.5 1.0 CB A:LYS15 4.9 17.1 1.0 CB A:THR106 5.0 16.8 1.0

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


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:37.3 occ:0.50 BRAC B:LJ5128 0.0 37.3 0.5 CAO B:LJ5128 1.9 29.0 0.5 CAJ B:LJ5128 2.9 27.6 0.5 CAR B:LJ5128 2.9 29.6 0.5 OAB B:LJ5128 3.1 30.2 0.5 CG2 B:THR106 4.0 18.9 1.0 CAP B:LJ5128 4.2 28.8 0.5 CAN B:LJ5128 4.2 30.4 0.5 CD B:LYS15 4.2 20.4 1.0 CG2 B:VAL121 4.6 19.6 1.0 CAK B:LJ5128 4.7 29.6 0.5 CB B:THR106 4.9 16.5 1.0 CB B:ALA108 4.9 16.4 1.0 CE B:MET13 4.9 17.1 0.5

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


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) in Complex with N-(3,5-Dibromo-4- Hydroxyphenyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:34.7 occ:0.50 BRAD B:LJ5128 0.0 34.7 0.5 CAP B:LJ5128 1.9 28.8 0.5 CAK B:LJ5128 2.7 29.6 0.5 CAR B:LJ5128 2.9 29.6 0.5 OAB B:LJ5128 3.1 30.2 0.5 CAN B:LJ5128 4.0 30.4 0.5 CAO B:LJ5128 4.1 29.0 0.5 CD1 B:LEU17 4.3 20.5 1.0 CE B:LYS15 4.4 22.1 1.0 CAJ B:LJ5128 4.6 27.6 0.5

S.M.Johnson, S.Connelly, I.A.Wilson, J.W.Kelly. Toward Optimization of the Linker Substructure Common to Transthyretin Amyloidogenesis Inhibitors Using Biochemical and Structural Studies. J.Med.Chem. V. 51 6348 2008.
ISSN: ISSN 0022-2623
PubMed: 18811132
DOI: 10.1021/JM800435S