Bromine in PDB 6gno: Crystal Structure of Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa)

The structure of Crystal Structure of Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa), PDB code: 6gno was solved by C.Grundstrom, J.Zhang, A.Olofsson, P.L.Andersson, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.90 / 1.65
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	59.422, 59.422, 115.893, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 23.1

The binding sites of Bromine atom in the Crystal Structure of Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) (pdb code 6gno). 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa), PDB code: 6gno:
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 Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:32.5 occ:0.50 BRAE A:XDI201 0.0 32.5 0.5 CAO A:XDI201 1.9 28.5 0.5 CAI A:XDI201 2.8 26.6 0.5 CAM A:XDI201 2.9 26.1 0.5 O A:HOH418 2.9 31.0 1.0 OAC A:XDI201 3.1 23.6 0.5 O A:HOH384 3.8 37.8 1.0 O A:HOH301 3.8 38.6 1.0 CAP A:XDI201 4.2 25.4 0.5 CAS A:XDI201 4.2 24.6 0.5 CG A:LYS15 4.2 16.6 1.0 CG2 A:THR106 4.2 17.3 1.0 CB A:LYS15 4.3 11.9 1.0 CAJ A:XDI201 4.7 24.1 0.5 CD A:LYS15 4.9 18.0 1.0

Bromine binding site 2 out of 8 in the Crystal Structure of Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:26.7 occ:0.50 BRAF A:XDI201 0.0 26.7 0.5 CAP A:XDI201 1.9 25.4 0.5 CAM A:XDI201 2.8 26.1 0.5 CAJ A:XDI201 2.9 24.1 0.5 OAC A:XDI201 3.0 23.6 0.5 O A:HOH428 3.7 47.8 0.5 O A:HOH401 4.0 27.2 1.0 CAO A:XDI201 4.1 28.5 0.5 CD1 A:LEU17 4.2 6.9 0.5 CAS A:XDI201 4.2 24.6 0.5 CE A:LYS15 4.4 20.5 1.0 CD2 A:LEU17 4.5 5.1 0.5 CAI A:XDI201 4.7 26.6 0.5 CG A:LEU17 4.9 7.0 0.5

Bromine binding site 3 out of 8 in the Crystal Structure of Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:14.9 occ:0.50 BRAG A:XDI201 0.0 14.9 0.5 CAQ A:XDI201 1.9 14.8 0.5 CAK A:XDI201 2.8 16.7 0.5 CAN A:XDI201 2.9 15.7 0.5 OAD A:XDI201 3.2 14.4 0.5 O A:LEU109 3.3 12.1 1.0 C A:LEU109 3.4 12.1 1.0 N A:LEU110 3.6 10.5 1.0 N A:LEU109 3.7 9.6 1.0 CB A:LEU110 3.7 10.0 1.0 CD1 A:LEU17 3.7 6.9 0.5 CA A:LEU110 3.8 10.2 1.0 CG A:LEU17 3.9 7.0 0.5 CB A:ALA108 4.0 13.3 1.0 CA A:LEU109 4.1 10.6 1.0 CAT A:XDI201 4.1 17.3 0.5 CB A:LEU17 4.2 8.3 0.5 CAR A:XDI201 4.2 15.5 0.5 C A:ALA108 4.2 11.8 1.0 O A:LYS15 4.3 11.2 1.0 CB A:LEU17 4.5 14.1 0.5 CD1 A:LEU110 4.5 13.2 1.0 CA A:ALA108 4.5 11.4 1.0 CG A:LEU110 4.7 12.8 1.0 N A:LEU17 4.7 9.0 0.5 CAL A:XDI201 4.7 14.3 0.5 N A:LEU17 4.7 8.0 0.5 O A:ALA108 4.9 10.8 1.0

Bromine binding site 4 out of 8 in the Crystal Structure of Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:14.5 occ:0.50 BRAH A:XDI201 0.0 14.5 0.5 CAR A:XDI201 1.9 15.5 0.5 CAL A:XDI201 2.9 14.3 0.5 CAN A:XDI201 2.9 15.7 0.5 OAD A:XDI201 3.1 14.4 0.5 CAQ A:XDI201 4.2 14.8 0.5 CAT A:XDI201 4.2 17.3 0.5 CAK A:XDI201 4.7 16.7 0.5

Bromine binding site 5 out of 8 in the Crystal Structure of Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:39.2 occ:0.50 BRAE B:XDI201 0.0 39.2 0.5 CAO B:XDI201 1.9 32.6 0.5 CAI B:XDI201 2.8 29.0 0.5 CAM B:XDI201 2.9 28.4 0.5 OAC B:XDI201 3.1 28.2 0.5 CAS B:XDI201 4.2 25.6 0.5 CAP B:XDI201 4.2 26.2 0.5 O B:HOH398 4.3 34.8 1.0 CAJ B:XDI201 4.7 25.6 0.5 CE B:LYS15 4.7 22.8 1.0

Bromine binding site 6 out of 8 in the Crystal Structure of Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:27.3 occ:0.50 BRAF B:XDI201 0.0 27.3 0.5 CAP B:XDI201 1.9 26.2 0.5 CAM B:XDI201 2.8 28.4 0.5 O B:HOH434 2.9 42.7 0.5 CAJ B:XDI201 2.9 25.6 0.5 OAC B:XDI201 3.0 28.2 0.5 CG2 B:VAL121 3.8 21.1 1.0 CAO B:XDI201 4.1 32.6 0.5 CAS B:XDI201 4.2 25.6 0.5 CG2 B:THR106 4.5 18.1 1.0 O B:HOH308 4.6 47.3 0.5 CAI B:XDI201 4.7 29.0 0.5 CB B:ALA108 4.7 12.8 1.0 CB B:VAL121 4.8 18.1 1.0 CB B:LYS15 5.0 13.7 1.0

Bromine binding site 7 out of 8 in the Crystal Structure of Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:17.0 occ:0.50 BRAG B:XDI201 0.0 17.0 0.5 CAQ B:XDI201 1.9 16.0 0.5 CAK B:XDI201 2.8 14.9 0.5 CAN B:XDI201 2.9 16.5 0.5 OAD B:XDI201 3.2 18.4 0.5 CAT B:XDI201 4.1 15.2 0.5 CAR B:XDI201 4.2 15.5 0.5 CAL B:XDI201 4.7 15.4 0.5

Bromine binding site 8 out of 8 in the Crystal Structure of Sea Bream 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 Sea Bream Transthyretin in Complex with Tetrabromobisphenol A (Tbbpa) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:13.8 occ:0.50 BRAH B:XDI201 0.0 13.8 0.5 CAR B:XDI201 1.9 15.5 0.5 CAL B:XDI201 2.8 15.4 0.5 CAN B:XDI201 2.8 16.5 0.5 OAD B:XDI201 3.0 18.4 0.5 O B:THR117 3.4 8.3 1.0 OG1 B:THR119 3.4 20.5 1.0 O B:ALA108 3.5 9.7 1.0 C B:ALA108 3.6 11.7 1.0 N B:LEU110 3.7 8.2 1.0 N B:LEU109 3.7 12.9 1.0 CB B:ALA108 3.9 12.8 1.0 CB B:LEU110 3.9 10.5 1.0 CA B:LEU109 3.9 11.1 1.0 C B:LEU109 3.9 12.8 1.0 CG2 B:THR117 4.0 10.0 1.0 C B:THR117 4.0 7.8 1.0 CB B:THR119 4.1 16.0 1.0 CAT B:XDI201 4.1 15.2 0.5 CAQ B:XDI201 4.1 16.0 0.5 N B:THR119 4.2 11.5 1.0 CB B:THR117 4.2 8.3 1.0 CA B:ALA108 4.4 11.6 1.0 CA B:LEU110 4.4 7.6 1.0 CAK B:XDI201 4.6 14.9 0.5 N B:THR118 4.7 9.5 1.0 O B:LEU109 4.7 14.7 1.0 CA B:THR119 4.7 13.7 1.0 C B:THR118 4.8 10.1 1.0 CA B:THR117 4.8 7.2 1.0 CA B:THR118 4.8 8.8 1.0

J.Zhang, C.Grundstrom, K.Brannstrom, I.Iakovleva, M.Lindberg, A.Olofsson, P.L.Andersson, A.E.Sauer-Eriksson. Interspecies Variation Between Fish and Human Transthyretins in Their Binding of Thyroid-Disrupting Chemicals. Environ. Sci. Technol. V. 52 11865 2018.
ISSN: ESSN 1520-5851
PubMed: 30226982
DOI: 10.1021/ACS.EST.8B03581