Bromine in PDB 5hjg: Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)

The structure of Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa), PDB code: 5hjg was solved by A.Begum, I.Iakovleva, K.Brannstrom, J.Zhang, P.Andersson, A.Olofsson, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.65 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.358, 85.298, 63.186, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 18.2

The structure of Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Bromine atom in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) (pdb code 5hjg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa), PDB code: 5hjg:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


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 Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:38.5 occ:0.50 BRAE A:XDI201 0.0 38.5 0.5 CAO A:XDI201 1.9 37.5 0.5 CAM A:XDI201 2.9 37.6 0.5 CAI A:XDI201 2.9 34.1 0.5 HAI A:XDI201 2.9 40.9 0.5 HG21 A:THR106 3.0 26.3 1.0 OAC A:XDI201 3.1 39.9 0.5 O A:HOH373 3.3 40.4 1.0 HOAC A:XDI201 3.3 47.9 0.5 HD3 A:LYS15 3.5 35.0 0.5 HD3 A:LYS15 3.6 29.0 0.5 HE1 A:MET13 3.6 35.9 1.0 CG2 A:THR106 4.0 21.9 1.0 CAP A:XDI201 4.2 35.5 0.5 HD2 A:LYS15 4.2 29.0 0.5 HG21 A:VAL121 4.2 30.9 1.0 CAS A:XDI201 4.2 30.4 0.5 HD2 A:LYS15 4.2 35.0 0.5 HG1 A:THR106 4.3 28.8 1.0 CD A:LYS15 4.3 29.2 0.5 HG22 A:THR106 4.3 26.3 1.0 CD A:LYS15 4.3 24.1 0.5 HG23 A:THR106 4.4 26.3 1.0 CE A:MET13 4.4 29.9 1.0 HE3 A:MET13 4.4 35.9 1.0 HZ2 A:LYS15 4.5 29.9 0.5 HE2 A:LYS15 4.7 37.7 0.5 CAJ A:XDI201 4.7 32.9 0.5 HB2 A:LYS15 4.7 28.1 0.5 HB2 A:LYS15 4.7 24.3 0.5 HB A:THR106 4.8 23.8 1.0 HB3 A:LYS15 4.8 24.3 0.5 HAAA A:XDI201 4.8 29.2 0.5 CB A:THR106 4.8 19.8 1.0 HE2 A:MET13 4.8 35.9 1.0 HB3 A:LYS15 4.8 28.1 0.5 OG1 A:THR106 4.9 24.0 1.0 HZ1 A:LYS15 5.0 29.9 0.5

Bromine binding site 2 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


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 Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:36.6 occ:0.50 BRAF A:XDI201 0.0 36.6 0.5 CAP A:XDI201 1.9 35.5 0.5 CAJ A:XDI201 2.8 32.9 0.5 CAM A:XDI201 2.9 37.6 0.5 HAJ A:XDI201 2.9 39.4 0.5 HZ2 A:LYS15 3.1 29.9 0.5 OAC A:XDI201 3.1 39.9 0.5 HE3 A:LYS15 3.1 37.7 0.5 HE2 A:LYS15 3.2 37.7 0.5 HOAC A:XDI201 3.3 47.9 0.5 HD11 A:LEU17 3.4 19.8 0.5 O A:HOH345 3.5 39.6 1.0 HE2 A:LYS15 3.6 30.4 0.5 CE A:LYS15 3.6 31.4 0.5 NZ A:LYS15 3.7 24.9 0.5 HZ3 A:LYS15 3.7 29.9 0.5 CE A:LYS15 4.1 25.3 0.5 CAS A:XDI201 4.2 30.4 0.5 CAO A:XDI201 4.2 37.5 0.5 HD3 A:LYS15 4.2 29.0 0.5 HD21 A:LEU17 4.2 18.9 0.5 HZ3 A:LYS15 4.3 38.9 0.5 CD1 A:LEU17 4.3 16.5 0.5 HD13 A:LEU17 4.4 19.8 0.5 HD3 A:LYS15 4.5 35.0 0.5 HZ1 A:LYS15 4.5 29.9 0.5 NZ A:LYS15 4.6 32.4 0.5 CAI A:XDI201 4.7 34.1 0.5 CD A:LYS15 4.7 24.1 0.5 CD A:LYS15 4.7 29.2 0.5 HD12 A:LEU17 4.9 19.8 0.5 CD2 A:LEU17 5.0 15.7 0.5 HE3 A:LYS15 5.0 30.4 0.5

Bromine binding site 3 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


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 Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:24.2 occ:0.50 BRAG A:XDI201 0.0 24.2 0.5 CAQ A:XDI201 1.9 22.6 0.5 CAK A:XDI201 2.9 22.5 0.5 CAN A:XDI201 2.9 21.9 0.5 HD12 A:LEU17 2.9 19.8 0.5 HAK A:XDI201 2.9 27.0 0.5 HB1 A:ALA108 3.0 22.2 1.0 HB2 A:LEU110 3.0 20.7 1.0 HOAD A:XDI201 3.0 28.0 0.5 OAD A:XDI201 3.1 23.4 0.5 O A:ALA109 3.2 17.2 1.0 C A:ALA109 3.2 16.2 1.0 H A:ALA109 3.5 20.4 1.0 HG A:LEU17 3.5 18.8 0.5 N A:LEU110 3.6 13.2 1.0 N A:ALA109 3.6 17.0 1.0 CD1 A:LEU17 3.7 16.5 0.5 HB2 A:LEU17 3.7 19.2 0.5 O A:HOH397 3.8 27.0 0.5 CB A:LEU110 3.8 17.3 1.0 CA A:ALA109 3.9 17.0 1.0 HA A:LEU110 3.9 16.5 1.0 CB A:ALA108 3.9 18.5 1.0 HD11 A:LEU17 3.9 19.8 0.5 HA A:ALA109 4.0 20.4 1.0 CA A:LEU110 4.0 13.8 1.0 H A:LEU110 4.0 15.8 1.0 CG A:LEU17 4.0 15.6 0.5 HB3 A:ALA108 4.1 22.2 1.0 H A:LEU17 4.1 20.1 0.5 C A:ALA108 4.1 16.0 1.0 CAR A:XDI201 4.1 20.5 0.5 HD13 A:LEU110 4.2 22.8 1.0 CAT A:XDI201 4.2 22.6 0.5 HB3 A:LEU17 4.3 20.3 0.5 HB3 A:LEU110 4.3 20.7 1.0 CB A:LEU17 4.4 16.0 0.5 H A:LEU17 4.4 18.6 0.5 HD13 A:LEU17 4.5 19.8 0.5 CA A:ALA108 4.5 17.3 1.0 HB2 A:LEU17 4.5 20.3 0.5 HB2 A:ALA108 4.5 22.2 1.0 HA A:ALA108 4.6 20.8 1.0 O A:LYS15 4.6 17.0 0.5 CAL A:XDI201 4.7 19.8 0.5 HD22 A:LEU110 4.7 26.4 1.0 O A:ALA108 4.7 17.2 1.0 HA A:VAL16 4.8 19.8 1.0 N A:LEU17 4.8 16.8 0.5 CD1 A:LEU110 4.8 19.0 1.0 CG A:LEU110 4.8 18.1 1.0 HD12 A:LEU110 4.9 22.8 1.0 CB A:LEU17 4.9 16.9 0.5 HG22 A:THR119 4.9 26.2 1.0 HG2 A:LYS15 4.9 26.7 0.5 N A:LEU17 4.9 15.5 0.5 O A:LYS15 4.9 17.8 0.5

Bromine binding site 4 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


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 Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:20.8 occ:0.50 BRAH A:XDI201 0.0 20.8 0.5 CAR A:XDI201 1.9 20.5 0.5 CAN A:XDI201 2.9 21.9 0.5 CAL A:XDI201 2.9 19.8 0.5 HAL A:XDI201 3.0 23.8 0.5 OAD A:XDI201 3.1 23.4 0.5 O A:HOH321 3.5 39.4 0.5 HOAD A:XDI201 3.6 28.0 0.5 HD22 A:LEU110 4.1 26.4 1.0 CAQ A:XDI201 4.2 22.6 0.5 CAT A:XDI201 4.2 22.6 0.5 CAK A:XDI201 4.7 22.5 0.5 HAB A:XDI201 4.9 28.9 0.5 CD2 A:LEU110 5.0 22.0 1.0

Bromine binding site 5 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:39.0 occ:0.50 BRAE B:XDI201 0.0 39.0 0.5 CAO B:XDI201 1.9 37.0 0.5 HZ3 B:LYS15 2.8 34.3 0.5 CAI B:XDI201 2.8 34.3 0.5 CAM B:XDI201 2.9 37.0 0.5 HAI B:XDI201 2.9 41.2 0.5 OAC B:XDI201 3.1 38.6 0.5 HOAC B:XDI201 3.2 46.3 0.5 O B:HOH343 3.2 41.7 0.5 HZ1 B:LYS15 3.4 34.3 0.5 HE3 B:LYS15 3.4 32.3 0.5 NZ B:LYS15 3.5 28.6 0.5 HZ2 B:LYS15 4.0 34.3 0.5 HZ1 B:LYS15 4.1 31.1 0.5 CAS B:XDI201 4.2 32.0 0.5 CAP B:XDI201 4.2 34.9 0.5 CE B:LYS15 4.2 26.9 0.5 HE2 B:LYS15 4.3 33.3 0.5 HZ3 B:LYS15 4.4 31.1 0.5 NZ B:LYS15 4.4 26.0 0.5 CE B:LYS15 4.5 27.7 0.5 CAJ B:XDI201 4.7 34.1 0.5 HD3 B:LYS15 4.7 30.6 0.3 HD3 B:LYS15 4.7 30.2 0.3 HAA B:XDI201 4.8 30.8 0.5 HD11 B:LEU17 4.9 22.0 0.5 HE2 B:LYS15 4.9 32.3 0.5 O B:HOH371 4.9 63.1 1.0 CD B:LYS15 5.0 25.5 0.3

Bromine binding site 6 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:35.0 occ:0.50 BRAF B:XDI201 0.0 35.0 0.5 CAP B:XDI201 1.9 34.9 0.5 CAM B:XDI201 2.9 37.0 0.5 CAJ B:XDI201 2.9 34.1 0.5 HAJ B:XDI201 2.9 40.9 0.5 OAC B:XDI201 3.1 38.6 0.5 HG21 B:VAL121 3.2 35.6 1.0 HOAC B:XDI201 3.5 46.3 0.5 HG21 B:THR106 3.6 26.8 1.0 HD3 B:LYS15 3.8 30.2 0.3 HB2 B:ALA108 3.9 20.3 1.0 HD3 B:LYS15 4.1 30.6 0.3 CG2 B:VAL121 4.1 29.6 1.0 HG23 B:VAL121 4.2 35.6 1.0 CAO B:XDI201 4.2 37.0 0.5 CAS B:XDI201 4.2 32.0 0.5 HG22 B:THR106 4.4 26.8 1.0 CG2 B:THR106 4.4 22.4 1.0 HD2 B:LYS15 4.6 30.6 0.3 HG22 B:VAL121 4.6 35.6 1.0 CB B:ALA108 4.7 16.9 1.0 O B:HOH329 4.7 42.1 1.0 HB1 B:ALA108 4.7 20.3 1.0 CAI B:XDI201 4.7 34.3 0.5 HB3 B:LYS15 4.7 24.2 0.5 HB3 B:LYS15 4.7 26.0 0.5 CD B:LYS15 4.8 25.2 0.3 CD B:LYS15 4.8 25.5 0.3 HG11 B:VAL121 4.9 34.8 1.0 HB B:VAL121 4.9 32.2 1.0 HB B:THR106 4.9 26.4 1.0 HB3 B:ALA108 4.9 20.3 1.0

Bromine binding site 7 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:31.0 occ:0.50 BRAG B:XDI201 0.0 31.0 0.5 CAQ B:XDI201 1.9 27.5 0.5 CAK B:XDI201 2.9 27.0 0.5 CAN B:XDI201 2.9 27.4 0.5 HAK B:XDI201 2.9 32.4 0.5 OAD B:XDI201 3.1 29.5 0.5 HOAD B:XDI201 3.1 35.4 0.5 CAR B:XDI201 4.1 24.3 0.5 CAT B:XDI201 4.2 26.2 0.5 CAL B:XDI201 4.7 24.5 0.5

Bromine binding site 8 out of 8 in the Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:21.9 occ:0.50 BRAH B:XDI201 0.0 21.9 0.5 O B:HOH378 0.7 21.1 0.5 CAR B:XDI201 1.9 24.3 0.5 CAN B:XDI201 2.8 27.4 0.5 CAL B:XDI201 2.9 24.5 0.5 HAL B:XDI201 2.9 29.4 0.5 OAD B:XDI201 3.1 29.5 0.5 HA B:THR118 3.2 17.2 1.0 O B:SER117 3.2 14.3 0.2 HG22 B:THR119 3.3 23.0 1.0 HB2 B:LEU110 3.3 20.2 1.0 H B:LEU110 3.4 17.6 1.0 HA B:ALA109 3.4 18.4 1.0 HB2 B:SER117 3.4 18.8 0.2 O B:SER117 3.5 15.4 0.5 HOAD B:XDI201 3.5 35.4 0.5 OG B:SER117 3.6 20.3 0.5 HB3 B:LEU110 3.7 20.2 1.0 HB3 B:SER117 3.7 21.4 0.5 O B:SER117 3.7 13.9 0.2 OG B:SER117 3.7 14.8 0.2 C B:SER117 3.7 13.2 0.2 HB3 B:SER117 3.7 18.8 0.2 N B:LEU110 3.7 14.7 1.0 HG B:SER117 3.7 24.4 0.5 O B:HOH323 3.7 40.6 0.5 C B:SER117 3.7 13.9 0.5 H B:THR119 3.8 18.2 1.0 C B:SER117 3.8 13.6 0.2 O B:ALA108 3.8 14.9 1.0 CA B:THR118 3.9 14.3 1.0 HG B:SER117 3.9 17.7 0.2 CB B:LEU110 3.9 16.8 1.0 CB B:SER117 4.0 15.6 0.2 N B:THR118 4.0 13.8 1.0 HB3 B:ALA108 4.0 20.3 1.0 CA B:ALA109 4.0 15.3 1.0 HB1 B:ALA108 4.0 20.3 1.0 C B:ALA109 4.0 14.3 1.0 C B:ALA108 4.1 15.3 1.0 N B:THR119 4.1 15.1 1.0 CB B:SER117 4.1 17.8 0.5 CAQ B:XDI201 4.1 27.5 0.5 CG2 B:THR119 4.1 19.2 1.0 C B:THR118 4.2 15.4 1.0 N B:ALA109 4.2 15.2 1.0 CAT B:XDI201 4.2 26.2 0.5 HB B:THR119 4.2 21.4 1.0 HB2 B:SER117 4.3 16.0 0.2 HG21 B:THR119 4.3 23.0 1.0 CB B:SER117 4.4 13.4 0.2 CB B:ALA108 4.4 16.9 1.0 CA B:LEU110 4.5 15.8 1.0 H B:THR118 4.5 16.6 0.2 H B:THR118 4.6 16.6 0.5 CA B:SER117 4.6 14.5 0.2 CA B:SER117 4.6 15.5 0.5 H B:THR118 4.6 16.6 0.2 CB B:THR119 4.7 17.8 1.0 CAK B:XDI201 4.7 27.0 0.5 CA B:SER117 4.7 13.2 0.2 H B:ALA109 4.7 18.2 1.0 HD22 B:LEU110 4.8 27.3 1.0 O B:ALA109 4.8 16.7 1.0 HG23 B:THR119 4.8 23.0 1.0 HAB B:XDI201 4.9 33.7 0.5 CA B:ALA108 4.9 16.1 1.0 O B:THR118 4.9 16.4 1.0 HA B:LEU110 5.0 19.0 1.0 H B:SER117 5.0 16.8 0.2 HB2 B:SER117 5.0 21.4 0.5 CA B:THR119 5.0 15.9 1.0

I.Iakovleva, A.Begum, K.Brannstrom, A.Wijsekera, L.Nilsson, J.Zhang, P.L.Andersson, A.E.Sauer-Eriksson, A.Olofsson. Tetrabromobisphenol A Is An Efficient Stabilizer of the Transthyretin Tetramer. Plos One V. 11 53529 2016.
ISSN: ESSN 1932-6203
PubMed: 27093678
DOI: 10.1371/JOURNAL.PONE.0153529