Bromine in PDB 2qgd: Human Transthyretin (Ttr) Complexed with 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole

The structure of Human Transthyretin (Ttr) Complexed with 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole, PDB code: 2qgd 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 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.945, 85.001, 65.097, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 19.9

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

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


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 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br200 b:24.9 occ:0.50 BR1 A:MR5200 0.0 24.9 0.5 CAL A:MR5200 1.9 17.3 0.5 CAH A:MR5200 2.8 17.5 0.5 CAO A:MR5200 2.9 18.6 0.5 OAA A:MR5200 3.2 17.3 0.5 O A:HOH272 3.2 27.9 1.0 CD A:LYS15 4.0 15.8 1.0 CG2 A:THR106 4.0 14.7 1.0 CAN A:MR5200 4.1 18.7 0.5 CAM A:MR5200 4.2 19.0 0.5 O A:HOH270 4.2 32.0 1.0 CB A:ALA108 4.6 11.3 1.0 CAI A:MR5200 4.7 18.5 0.5 NZ A:LYS15 4.7 20.2 1.0 CB A:LYS15 4.8 11.2 1.0 CE A:LYS15 4.9 18.5 1.0 CG A:LYS15 4.9 14.0 1.0

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


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 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br200 b:28.9 occ:0.50 BR2 A:MR5200 0.0 28.9 0.5 CAM A:MR5200 1.9 19.0 0.5 CAI A:MR5200 2.8 18.5 0.5 CAO A:MR5200 3.0 18.6 0.5 OAA A:MR5200 3.1 17.3 0.5 NZ A:LYS15 4.1 20.2 1.0 CAN A:MR5200 4.1 18.7 0.5 CD1 A:LEU17 4.2 14.5 1.0 CAL A:MR5200 4.2 17.3 0.5 CE A:LYS15 4.5 18.5 1.0 CAH A:MR5200 4.7 17.5 0.5

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


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 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:30.9 occ:0.50 BR1 B:MR5201 0.0 30.9 0.5 CAL B:MR5201 1.8 24.6 0.5 CAO B:MR5201 2.7 24.2 0.5 CAH B:MR5201 2.8 24.2 0.5 OAA B:MR5201 3.1 23.6 0.5 NZ B:LYS15 3.5 15.2 0.5 CAM B:MR5201 4.1 24.4 0.5 CE B:LYS15 4.1 18.6 0.5 CAN B:MR5201 4.1 23.3 0.5 CE B:LYS15 4.3 15.6 0.5 CAI B:MR5201 4.6 24.6 0.5 CD1 B:LEU17 4.8 16.1 1.0 CD B:LYS15 4.9 16.4 0.5 NZ B:LYS15 5.0 23.1 0.5

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


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 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:32.2 occ:0.50 BR2 B:MR5201 0.0 32.2 0.5 CAM B:MR5201 1.9 24.4 0.5 CAI B:MR5201 2.8 24.6 0.5 CAO B:MR5201 3.1 24.2 0.5 OAA B:MR5201 3.1 23.6 0.5 O B:HOH271 3.3 31.6 1.0 CG2 B:THR106 3.7 18.8 1.0 CB B:ALA108 3.9 13.8 1.0 CG2 B:VAL121 4.1 19.3 1.0 CAN B:MR5201 4.1 23.3 0.5 CAL B:MR5201 4.2 24.6 0.5 CD B:LYS15 4.3 15.7 0.5 O B:HOH269 4.4 39.0 1.0 CD B:LYS15 4.6 16.4 0.5 CAH B:MR5201 4.7 24.2 0.5 CB B:THR106 4.7 16.5 1.0 CB B:LYS15 4.8 14.1 0.5 CG B:LYS15 5.0 14.1 0.5 CB B:VAL121 5.0 16.4 1.0

S.M.Johnson, S.Connelly, I.A.Wilson, J.W.Kelly. Biochemical and Structural Evaluation of Highly Selective 2-Arylbenzoxazole-Based Transthyretin Amyloidogenesis Inhibitors. J.Med.Chem. V. 51 260 2008.
ISSN: ISSN 0022-2623
PubMed: 18095641
DOI: 10.1021/JM0708735