Bromine in PDB 7acu: Crystal Structure of Human Transthyretin in Complex with Benzbromarone

The structure of Crystal Structure of Human Transthyretin in Complex with Benzbromarone, PDB code: 7acu was solved by J.P.Leite, L.Gales, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.47 / 1.54
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.500, 85.190, 64.080, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.4

The binding sites of Bromine atom in the Crystal Structure of Human Transthyretin in Complex with Benzbromarone (pdb code 7acu). 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 Human Transthyretin in Complex with Benzbromarone, PDB code: 7acu:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Human Transthyretin in Complex with Benzbromarone


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 Human Transthyretin in Complex with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:46.5 occ:0.48 BR1 A:R75201 0.0 46.5 0.5 CAD A:R75201 1.9 44.5 0.5 CAE A:R75201 2.8 44.3 0.5 CAC A:R75201 2.9 44.6 0.5 OAG A:R75201 3.2 44.4 0.5 N A:LEU110 3.4 13.9 1.0 C A:ALA109 3.5 16.4 1.0 O A:ALA108 3.5 18.7 1.0 CA A:ALA109 3.6 15.3 1.0 O A:SER117 3.6 17.3 1.0 C A:ALA108 3.6 19.1 1.0 N A:ALA109 3.6 16.9 1.0 CB A:LEU110 3.8 16.3 1.0 CB A:ALA108 3.9 21.6 1.0 C A:SER117 4.1 16.6 1.0 CAF A:R75201 4.1 42.9 0.5 CA A:THR118 4.2 15.2 1.0 N A:THR119 4.2 15.2 1.0 CA A:LEU110 4.2 15.6 1.0 CG2 A:THR119 4.2 21.7 1.0 O A:ALA109 4.2 18.0 1.0 CAB A:R75201 4.2 45.2 0.5 CA A:ALA108 4.4 18.2 1.0 N A:THR118 4.4 15.6 1.0 C A:THR118 4.4 15.2 1.0 OAK A:R75201 4.6 46.5 0.5 CAA A:R75201 4.7 45.4 0.5 CB A:SER117 4.7 21.8 1.0 CB A:THR119 4.8 20.4 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Human Transthyretin in Complex with Benzbromarone


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 Human Transthyretin in Complex with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:53.0 occ:0.48 BR2 A:R75201 0.0 53.0 0.5 CAB A:R75201 1.9 45.2 0.5 CAC A:R75201 2.9 44.6 0.5 CAA A:R75201 2.9 45.4 0.5 OAG A:R75201 3.1 44.4 0.5 CD2 A:LEU110 4.0 21.5 1.0 CAD A:R75201 4.2 44.5 0.5 CAF A:R75201 4.2 42.9 0.5 CAE A:R75201 4.7 44.3 0.5

Bromine binding site 3 out of 4 in the Crystal Structure of Human Transthyretin in Complex with Benzbromarone


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 Human Transthyretin in Complex with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:40.5 occ:0.41 BR1 B:R75201 0.0 40.5 0.4 CAD B:R75201 1.9 36.8 0.4 CAC B:R75201 2.9 38.7 0.4 CAE B:R75201 2.9 38.0 0.4 OAG B:R75201 3.1 39.9 0.4 N B:LEU110 3.6 12.9 1.0 O B:ALA108 3.6 16.4 1.0 C B:ALA108 3.7 16.7 1.0 C B:ALA109 3.7 17.5 1.0 CA B:ALA109 3.8 13.7 1.0 N B:ALA109 3.8 15.0 1.0 O B:SER117 3.8 17.8 1.0 CB B:ALA108 3.9 17.9 1.0 CB B:LEU110 4.0 15.1 1.0 CG2 B:THR119 4.1 24.5 1.0 N B:THR119 4.1 15.1 1.0 CAB B:R75201 4.2 37.8 0.4 CAF B:R75201 4.2 37.4 0.4 CA B:THR118 4.2 14.3 1.0 C B:SER117 4.2 17.2 1.0 CA B:LEU110 4.4 12.6 1.0 C B:THR118 4.4 16.1 1.0 O B:ALA109 4.4 17.0 1.0 CA B:ALA108 4.4 14.1 1.0 N B:THR118 4.5 14.8 1.0 CB B:THR119 4.6 19.4 1.0 CAA B:R75201 4.7 38.8 0.4 CB B:SER117 4.8 21.0 1.0 CA B:THR119 5.0 15.2 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Human Transthyretin in Complex with Benzbromarone


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 Human Transthyretin in Complex with Benzbromarone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:41.5 occ:0.41 BR2 B:R75201 0.0 41.5 0.4 CAB B:R75201 1.9 37.8 0.4 CAA B:R75201 2.9 38.8 0.4 CAC B:R75201 2.9 38.7 0.4 OAG B:R75201 3.1 39.9 0.4 CD2 B:LEU110 4.1 19.5 1.0 CAF B:R75201 4.2 37.4 0.4 CAD B:R75201 4.2 36.8 0.4 CAE B:R75201 4.7 38.0 0.4

E.Y.Cotrina, A.Oliveira, J.P.Leite, J.Llop, L.Gales, J.Quintana, I.Cardoso, G.Arsequell. Repurposing Benzbromarone For Familial Amyloid Polyneuropathy: A New Transthyretin Tetramer Stabilizer. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 32998442
DOI: 10.3390/IJMS21197166