Bromine in PDB 8hej: Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole

The structure of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole, PDB code: 8hej was solved by H.Kim, S.Choi, C.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.11 / 1.54
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.945, 42.685, 64.272, 90, 90, 90
R / Rfree (%)	18.6 / 22.3

The structure of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Bromine atom in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole (pdb code 8hej). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole, PDB code: 8hej:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:43.9 occ:0.50 BR08 A:XHF201 0.0 43.9 0.5 C06 A:XHF201 1.9 59.0 0.5 C01 A:XHF201 2.8 45.1 0.5 C05 A:XHF201 3.0 52.6 0.5 O07 A:XHF201 3.1 23.9 0.5 O34 A:XHB202 3.3 57.5 1.0 O A:HOH374 3.6 49.1 1.0 C02 A:XHF201 4.1 60.2 0.5 NZ A:LYS15 4.2 69.1 1.0 C04 A:XHF201 4.2 51.2 0.5 O A:HOH363 4.2 41.2 1.0 CD1 A:LEU17 4.3 20.9 1.0 C33 A:XHB202 4.4 56.8 1.0 CE A:LYS15 4.5 51.6 1.0 C03 A:XHF201 4.7 53.5 0.5

Bromine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:109.2 occ:0.50 BR09 A:XHF201 0.0 109.2 0.5 C02 A:XHF201 1.9 60.2 0.5 C03 A:XHF201 2.8 53.5 0.5 C01 A:XHF201 2.9 45.1 0.5 O07 A:XHF201 3.0 23.9 0.5 CG2 A:THR106 3.9 18.6 1.0 C04 A:XHF201 4.2 51.2 0.5 C06 A:XHF201 4.2 59.0 0.5 CD A:LYS15 4.5 37.9 1.0 CB A:ALA108 4.5 14.9 1.0 C05 A:XHF201 4.7 52.6 0.5 CG2 A:VAL121 4.7 24.2 1.0 CB A:LYS15 4.8 17.1 1.0 CB A:THR106 5.0 16.8 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:105.4 occ:0.50 BR08 B:XHF201 0.0 105.4 0.5 C06 B:XHF201 1.9 58.2 0.5 C05 B:XHF201 2.8 46.5 0.5 C01 B:XHF201 2.8 43.9 0.5 O07 B:XHF201 3.0 27.4 0.5 O34 B:XHB202 3.0 51.5 1.0 C33 B:XHB202 3.6 57.2 1.0 NZ B:LYS15 3.7 63.1 1.0 C02 B:XHF201 4.1 50.9 0.5 C04 B:XHF201 4.1 42.5 0.5 CE B:LYS15 4.5 45.0 1.0 C03 B:XHF201 4.6 44.9 0.5 CD1 B:LEU17 4.7 22.0 1.0 C28 B:XHB202 5.0 78.0 1.0 CD B:LYS15 5.0 34.2 1.0 F31 B:XHB202 5.0 107.2 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:54.9 occ:0.50 BR09 B:XHF201 0.0 54.9 0.5 C02 B:XHF201 1.9 50.9 0.5 C01 B:XHF201 2.7 43.9 0.5 C03 B:XHF201 2.9 44.9 0.5 O07 B:XHF201 3.0 27.4 0.5 C06 B:XHF201 4.0 58.2 0.5 CG2 B:THR106 4.0 23.3 1.0 C04 B:XHF201 4.2 42.5 0.5 CB B:ALA108 4.2 16.4 1.0 CD B:LYS15 4.4 34.2 1.0 CG2 B:VAL121 4.4 24.0 1.0 C05 B:XHF201 4.6 46.5 0.5 CB B:LYS15 4.7 22.7 1.0 CG B:LYS15 5.0 26.6 1.0

S.Lee, S.Choi. Crystal Structure of Transthyretin in Complex with A Covalent Inhibitor Trans-Styrylpyrazole To Be Published.