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Bromine in PDB 8qsb: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384).

Protein crystallography data

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384)., PDB code: 8qsb was solved by M.Konstantinidou, H.Vickery, M.A.M.Pennings, J.Virta, E.J.Visser, M.C.M.Oetelaar, M.Overmans, J.Neitz, C.Ottmann, L.Brunsveld, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.71 / 1.90
Space group I 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.67, 148.702, 154.5, 90, 90, 90
R / Rfree (%) 18.6 / 21.9

Other elements in 8qsb:

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Magnesium (Mg) 8 atoms
Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). (pdb code 8qsb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384)., PDB code: 8qsb:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 8qsb

Go back to Bromine Binding Sites List in 8qsb
Bromine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br301

b:56.1
occ:1.00
BR1 A:WQ9301 0.0 56.1 1.0
C11 A:WQ9301 1.9 40.5 1.0
C10 A:WQ9301 2.9 35.4 1.0
C12 A:WQ9301 2.9 37.7 1.0
F1 A:WQ9301 3.1 40.5 1.0
CG2 H:VAL218 3.8 55.4 1.0
CD1 A:ILE219 3.8 25.8 1.0
OD1 A:ASP215 3.8 36.9 1.0
CB A:ASP215 3.9 31.3 1.0
CD2 A:LEU218 4.0 34.1 1.0
O A:ASP215 4.0 23.8 1.0
CA A:ASP215 4.1 27.8 1.0
CG1 A:ILE219 4.1 25.2 1.0
C9 A:WQ9301 4.2 32.9 1.0
C13 A:WQ9301 4.2 35.2 1.0
CG A:ASP215 4.3 36.5 1.0
CG1 H:VAL218 4.4 52.6 1.0
CG H:PRO216 4.4 35.7 1.0
C A:ASP215 4.5 24.0 1.0
CG A:LEU218 4.5 31.2 1.0
CD H:PRO216 4.5 33.0 1.0
C8 A:WQ9301 4.7 34.5 1.0
CB H:VAL218 4.7 54.0 1.0
CB A:LEU218 4.7 28.1 1.0
O H:VAL218 4.9 52.3 1.0
O H:PRO216 4.9 32.0 1.0
CG2 H:THR215 5.0 33.5 1.0

Bromine binding site 2 out of 2 in 8qsb

Go back to Bromine Binding Sites List in 8qsb
Bromine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Br301

b:52.0
occ:1.00
BR1 J:WQ9301 0.0 52.0 1.0
C11 J:WQ9301 1.9 38.5 1.0
C10 J:WQ9301 2.9 36.2 1.0
C12 J:WQ9301 2.9 36.3 1.0
F1 J:WQ9301 3.1 38.1 1.0
CD1 J:ILE219 3.8 25.5 1.0
OD1 J:ASP215 3.8 41.1 1.0
CB J:ASP215 3.8 32.8 1.0
CD2 J:LEU218 3.9 35.6 1.0
CA J:ASP215 4.0 28.3 1.0
O J:ASP215 4.0 24.5 1.0
CG2 S:VAL218 4.1 49.8 1.0
CG1 J:ILE219 4.1 25.2 1.0
C9 J:WQ9301 4.1 35.0 1.0
C13 J:WQ9301 4.2 35.1 1.0
CG J:ASP215 4.2 38.8 1.0
O S:VAL218 4.3 48.8 1.0
CG S:PRO216 4.3 32.2 1.0
C J:ASP215 4.4 24.6 1.0
CG J:LEU218 4.5 32.9 1.0
CD S:PRO216 4.5 29.9 1.0
CB J:LEU218 4.6 29.9 1.0
C8 J:WQ9301 4.7 34.5 1.0
C S:VAL218 4.9 48.3 1.0
O S:PRO216 4.9 30.7 1.0
CG2 S:THR215 5.0 29.8 1.0

Reference:

M.Konstantinidou, H.Vickery, M.A.M.Pennings, J.Virta, E.J.Visser, M.C.M.Oetelaar, M.Overmans, J.Neitz, C.Ottmann, L.Brunsveld, M.R.Arkin. Small Molecule Stabilization of the 14-3-3SIGMA/Craf Complex Inhibits the Mapk Pathway To Be Published.
Page generated: Mon Jul 7 12:33:34 2025

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