Bromine in PDB 1thc: Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex

The structure of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex, PDB code: 1thc was solved by E.Ciszak, V.Cody, J.R.Luft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.402, 85.837, 65.784, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex (pdb code 1thc). 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 Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex, PDB code: 1thc:
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 Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br130 b:26.2 occ:0.25 BR1 A:FL9130 0.0 26.2 0.2 C3' A:FL9130 1.9 25.9 0.2 C4' A:FL9130 2.8 25.9 0.2 C2' A:FL9130 2.8 25.3 0.2 O4' A:FL9130 3.0 25.2 0.2 CG2 A:THR119 3.0 14.6 1.0 O2' A:FL9130 3.1 25.7 0.2 OG A:SER117 3.2 14.3 1.0 O A:SER117 3.7 9.5 1.0 N A:THR119 3.8 8.5 1.0 C A:SER117 3.8 11.2 1.0 CA A:THR118 3.9 10.8 1.0 N A:THR118 3.9 12.4 1.0 C A:THR118 3.9 13.7 1.0 OG1 A:THR119 3.9 19.0 1.0 N A:LEU110 4.0 6.6 1.0 CB A:LEU110 4.1 7.5 1.0 CB A:THR119 4.1 11.0 1.0 O A:ALA108 4.1 2.6 1.0 C5' A:FL9130 4.1 26.2 0.2 C1' A:FL9130 4.2 24.8 0.2 CB A:SER117 4.4 10.6 1.0 CA A:THR119 4.5 10.5 1.0 CB A:ALA108 4.5 5.7 1.0 C A:ALA108 4.5 4.0 1.0 C A:ALA109 4.5 6.9 1.0 CA A:SER117 4.6 9.7 1.0 CA A:ALA109 4.6 6.5 1.0 C6' A:FL9130 4.6 25.4 0.2 O A:THR118 4.7 14.5 1.0 CA A:LEU110 4.7 6.6 1.0 N A:ALA109 4.8 5.9 1.0

Bromine binding site 2 out of 8 in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br130 b:27.8 occ:0.25 BR2 A:FL9130 0.0 27.8 0.2 C5' A:FL9130 1.9 26.2 0.2 C4' A:FL9130 2.8 25.9 0.2 C6' A:FL9130 2.8 25.4 0.2 O4' A:FL9130 3.1 25.2 0.2 C3' A:FL9130 4.1 25.9 0.2 C1' A:FL9130 4.1 24.8 0.2 C2' A:FL9130 4.7 25.3 0.2 O1 A:FL9130 4.7 22.2 0.2 CD2 A:LEU110 4.8 7.8 1.0

Bromine binding site 3 out of 8 in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br131 b:25.9 occ:0.25 BR1 A:FL9131 0.0 25.9 0.2 O3 A:FL9130 1.7 21.7 0.2 C3' A:FL9131 1.9 23.5 0.2 C3 A:FL9130 2.4 23.2 0.2 C21 A:FL9130 2.5 23.9 0.2 C2 A:FL9130 2.7 23.8 0.2 C4' A:FL9131 2.8 24.0 0.2 C2' A:FL9131 2.9 24.8 0.2 O4' A:FL9131 3.0 23.4 0.2 O2' A:FL9131 3.1 22.9 0.2 C3A A:FL9130 3.7 23.0 0.2 O2' A:FL9130 3.8 25.7 0.2 C1' A:FL9130 3.9 24.8 0.2 CB A:ALA108 4.0 5.7 1.0 O1 A:FL9130 4.0 22.2 0.2 C5' A:FL9131 4.1 22.0 0.2 C1' A:FL9131 4.2 22.5 0.2 CD A:LYS15 4.3 15.1 1.0 C2' A:FL9130 4.4 25.3 0.2 C7A A:FL9130 4.5 22.6 0.2 C6' A:FL9131 4.6 24.4 0.2 CG2 A:VAL121 4.7 6.1 1.0 O4 A:FL9130 4.7 22.6 0.2 C4 A:FL9130 4.7 23.3 0.2 CG2 A:THR106 4.8 7.6 1.0 OG1 A:THR119 5.0 19.0 1.0

Bromine binding site 4 out of 8 in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br131 b:25.8 occ:0.25 BR2 A:FL9131 0.0 25.8 0.2 C7 A:FL9130 0.8 22.2 0.2 C6 A:FL9130 0.9 22.6 0.2 C7A A:FL9130 1.5 22.6 0.2 C5 A:FL9130 1.7 22.8 0.2 C5' A:FL9131 1.9 22.0 0.2 C3A A:FL9130 2.1 23.0 0.2 O6 A:FL9130 2.1 21.8 0.2 C4 A:FL9130 2.2 23.3 0.2 O1 A:FL9130 2.8 22.2 0.2 C6' A:FL9131 2.8 24.4 0.2 C4' A:FL9131 2.8 24.0 0.2 O4' A:FL9131 3.1 23.4 0.2 C3 A:FL9130 3.4 23.2 0.2 CD1 A:LEU17 3.5 3.9 1.0 O4 A:FL9130 3.5 22.6 0.2 C2 A:FL9130 3.7 23.8 0.2 C3' A:FL9131 4.1 23.5 0.2 C1' A:FL9131 4.2 22.5 0.2 CD2 A:LEU17 4.4 8.2 1.0 CE A:LYS15 4.5 17.4 1.0 O3 A:FL9130 4.5 21.7 0.2 CG A:LEU17 4.5 4.5 1.0 CD A:LYS15 4.6 15.1 1.0 C2' A:FL9131 4.7 24.8 0.2 C21 A:FL9130 4.9 23.9 0.2

Bromine binding site 5 out of 8 in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br130 b:29.6 occ:0.25 BR1 B:FL9130 0.0 29.6 0.2 C3' B:FL9130 1.9 27.7 0.2 C4' B:FL9130 2.8 27.6 0.2 C2' B:FL9130 2.8 27.1 0.2 O4' B:FL9130 3.0 25.4 0.2 OG B:SER117 3.1 17.7 1.0 O2' B:FL9130 3.1 29.9 0.2 CG2 B:THR119 3.2 14.1 1.0 CB B:SER117 3.6 11.5 1.0 N B:THR118 3.7 6.9 1.0 C B:SER117 3.8 9.5 1.0 CA B:THR118 3.8 7.7 1.0 C B:THR118 3.9 7.2 1.0 CB B:LEU110 3.9 9.7 1.0 N B:LEU110 4.0 9.5 1.0 O B:SER117 4.0 9.7 1.0 N B:THR119 4.1 8.4 1.0 C5' B:FL9130 4.1 27.8 0.2 C1' B:FL9130 4.2 25.9 0.2 O B:ALA108 4.2 4.2 1.0 CA B:SER117 4.3 9.0 1.0 CB B:THR119 4.3 13.7 1.0 O B:THR118 4.4 9.0 1.0 C B:ALA109 4.5 11.0 1.0 OG1 B:THR119 4.5 19.1 1.0 C B:ALA108 4.5 6.8 1.0 CA B:ALA109 4.6 10.0 1.0 N B:ALA109 4.6 11.8 1.0 CA B:LEU110 4.6 7.0 1.0 C6' B:FL9130 4.6 26.0 0.2 CB B:ALA108 4.8 10.2 1.0 CA B:THR119 4.8 11.6 1.0 CG B:LEU110 4.9 10.5 1.0

Bromine binding site 6 out of 8 in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br130 b:30.0 occ:0.25 BR2 B:FL9130 0.0 30.0 0.2 C5' B:FL9130 1.9 27.8 0.2 C4' B:FL9130 2.8 27.6 0.2 C6' B:FL9130 2.8 26.0 0.2 O4' B:FL9130 3.1 25.4 0.2 C3' B:FL9130 4.1 27.7 0.2 C1' B:FL9130 4.1 25.9 0.2 C2' B:FL9130 4.7 27.1 0.2 CD1 B:LEU110 4.8 12.6 1.0 O1 B:FL9130 4.9 25.2 0.2

Bromine binding site 7 out of 8 in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br131 b:27.1 occ:0.25 BR1 B:FL9131 0.0 27.1 0.2 C3' B:FL9131 1.9 28.1 0.2 O3 B:FL9130 2.2 24.6 0.2 C4' B:FL9131 2.8 26.1 0.2 C2' B:FL9131 2.9 26.5 0.2 C3 B:FL9130 3.0 25.0 0.2 O4' B:FL9131 3.0 23.4 0.2 C21 B:FL9130 3.0 25.0 0.2 O2' B:FL9131 3.1 24.5 0.2 C2 B:FL9130 3.3 27.0 0.2 CB B:ALA108 3.7 10.2 1.0 O2' B:FL9130 3.9 29.9 0.2 C5' B:FL9131 4.1 26.4 0.2 C1' B:FL9131 4.2 26.7 0.2 C1' B:FL9130 4.3 25.9 0.2 C3A B:FL9130 4.3 24.7 0.2 CG2 B:VAL121 4.5 18.3 1.0 CG2 B:THR106 4.5 16.8 1.0 C2' B:FL9130 4.6 27.1 0.2 O1 B:FL9130 4.6 25.2 0.2 C6' B:FL9131 4.6 28.4 0.2 CG B:LYS15 4.8 10.1 1.0

Bromine binding site 8 out of 8 in the Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure Determination at 2.3A of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br131 b:27.9 occ:0.25 BR2 B:FL9131 0.0 27.9 0.2 C7A B:FL9130 0.9 24.9 0.2 C7 B:FL9130 0.9 24.7 0.2 C6 B:FL9130 1.4 24.9 0.2 C3A B:FL9130 1.5 24.7 0.2 C5' B:FL9131 1.9 26.4 0.2 C5 B:FL9130 1.9 25.8 0.2 C4 B:FL9130 2.0 24.5 0.2 O1 B:FL9130 2.2 25.2 0.2 O6 B:FL9130 2.8 25.5 0.2 C6' B:FL9131 2.8 28.4 0.2 C3 B:FL9130 2.8 25.0 0.2 C4' B:FL9131 2.8 26.1 0.2 C2 B:FL9130 3.1 27.0 0.2 O4' B:FL9131 3.1 23.4 0.2 O4 B:FL9130 3.3 24.3 0.2 CD1 B:LEU17 3.4 2.0 1.0 O3 B:FL9130 3.9 24.6 0.2 C3' B:FL9131 4.1 28.1 0.2 C1' B:FL9131 4.2 26.7 0.2 CD2 B:LEU17 4.2 4.8 1.0 C21 B:FL9130 4.3 25.0 0.2 CG B:LEU17 4.5 5.2 1.0 CE B:LYS15 4.7 11.4 1.0 C2' B:FL9131 4.7 26.5 0.2 C1' B:FL9130 4.9 25.9 0.2 C6' B:FL9130 4.9 26.0 0.2

E.Ciszak, V.Cody, J.R.Luft. Crystal Structure Determination at 2.3-A Resolution of Human Transthyretin-3',5'-Dibromo-2',4,4',6-Tetrahydroxyaurone Complex. Proc.Natl.Acad.Sci.Usa V. 89 6644 1992.
ISSN: ISSN 0027-8424
PubMed: 1631168
DOI: 10.1073/PNAS.89.14.6644