Bromine in PDB 3cn1: Human Transthyretin (Ttr) in Complex with 3,5-Dibromo-4- Hydroxystilbene

The structure of Human Transthyretin (Ttr) in Complex with 3,5-Dibromo-4- Hydroxystilbene, PDB code: 3cn1 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)	38.19 / 1.52
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.739, 85.035, 65.093, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.8

The binding sites of Bromine atom in the Human Transthyretin (Ttr) in Complex with 3,5-Dibromo-4- Hydroxystilbene (pdb code 3cn1). 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 3,5-Dibromo-4- Hydroxystilbene, PDB code: 3cn1:
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 3,5-Dibromo-4- Hydroxystilbene


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 3,5-Dibromo-4- Hydroxystilbene within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:30.9 occ:0.50 BRAB A:LJ2128 0.0 30.9 0.5 CAM A:LJ2128 1.9 22.1 0.5 CAK A:LJ2128 2.8 22.7 0.5 CAO A:LJ2128 2.9 21.5 0.5 O A:HOH196 3.1 54.0 1.0 OAA A:LJ2128 3.1 23.2 0.5 NZ A:LYS15 3.4 22.7 1.0 CE A:LYS15 3.9 19.3 1.0 CAQ A:LJ2128 4.1 22.1 0.5 CAN A:LJ2128 4.2 20.8 0.5 CAL A:LJ2128 4.6 20.1 0.5 CD A:LYS15 4.9 17.9 1.0 CD1 A:LEU17 4.9 17.0 1.0

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


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 3,5-Dibromo-4- Hydroxystilbene within 5.0Å range: probe atom residue distance (Å) B Occ A:Br128 b:28.7 occ:0.50 BRAC A:LJ2128 0.0 28.7 0.5 CAN A:LJ2128 1.9 20.8 0.5 CAL A:LJ2128 2.8 20.1 0.5 CAO A:LJ2128 2.8 21.5 0.5 O A:HOH194 3.0 27.4 1.0 OAA A:LJ2128 3.0 23.2 0.5 CG2 A:THR106 3.9 16.7 1.0 O A:HOH187 4.1 38.4 1.0 CAQ A:LJ2128 4.1 22.1 0.5 CAM A:LJ2128 4.1 22.1 0.5 CB A:ALA108 4.3 14.3 1.0 CD A:LYS15 4.4 17.9 1.0 CAK A:LJ2128 4.6 22.7 0.5 CG2 A:VAL121 4.8 19.2 1.0 CB A:THR106 4.9 15.2 1.0 CB A:LYS15 4.9 13.2 1.0

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


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 3,5-Dibromo-4- Hydroxystilbene within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:32.6 occ:0.50 BRAB B:LJ2128 0.0 32.6 0.5 CAM B:LJ2128 1.9 24.4 0.5 O B:HOH192 2.5 37.7 1.0 CAO B:LJ2128 2.9 24.0 0.5 CAK B:LJ2128 2.9 22.3 0.5 OAA B:LJ2128 3.1 24.2 0.5 CG2 B:THR106 4.0 18.1 1.0 CAN B:LJ2128 4.1 24.9 0.5 CAQ B:LJ2128 4.2 25.1 0.5 CD B:LYS15 4.3 17.2 1.0 CAL B:LJ2128 4.7 23.5 0.5 CG2 B:VAL121 4.8 17.5 1.0 CE B:MET13 4.8 23.4 1.0 CB B:THR106 4.8 17.8 1.0 NZ B:LYS15 4.9 22.6 1.0

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


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 3,5-Dibromo-4- Hydroxystilbene within 5.0Å range: probe atom residue distance (Å) B Occ B:Br128 b:30.5 occ:0.50 BRAC B:LJ2128 0.0 30.5 0.5 CAN B:LJ2128 1.8 24.9 0.5 CAL B:LJ2128 2.7 23.5 0.5 O B:HOH191 2.8 27.4 1.0 CAO B:LJ2128 2.8 24.0 0.5 OAA B:LJ2128 3.0 24.2 0.5 NZ B:LYS15 4.0 22.6 1.0 CAQ B:LJ2128 4.0 25.1 0.5 CAM B:LJ2128 4.1 24.4 0.5 CE B:LYS15 4.2 19.5 1.0 CD1 B:LEU17 4.4 17.0 1.0 CAK B:LJ2128 4.6 22.3 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