Iodine in PDB 8qs3: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848), PDB code: 8qs3 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)	70.96 / 1.60
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.685, 89.262, 116.969, 90, 90, 90
R / Rfree (%)	18.4 / 19.9

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) also contains other interesting chemical elements:

Magnesium	(Mg)	10 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Iodine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) (pdb code 8qs3). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848), PDB code: 8qs3:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:34.9 occ:1.00 I1 A:WQI306 0.0 34.9 1.0 C10 A:WQI306 2.1 27.2 1.0 C11 A:WQI306 3.0 25.9 1.0 C9 A:WQI306 3.1 28.1 1.0 O A:HOH521 3.6 47.9 1.0 OD1 A:ASP215 3.9 22.7 1.0 CB A:ASP215 3.9 15.2 1.0 O A:ASP215 4.0 15.4 1.0 CD2 A:LEU218 4.0 26.4 1.0 CG A:ASP215 4.0 20.8 1.0 CD1 A:ILE219 4.0 16.7 1.0 CA A:ASP215 4.0 15.9 1.0 CG2 K:VAL263 4.0 48.3 1.0 CG K:PRO261 4.2 28.3 1.0 CG1 A:ILE219 4.3 15.7 1.0 OXT K:HIS264 4.4 61.6 1.0 C12 A:WQI306 4.4 27.4 1.0 C8 A:WQI306 4.4 26.9 1.0 C A:ASP215 4.4 14.7 1.0 CG A:LEU218 4.5 22.3 1.0 CB A:LEU218 4.5 17.8 1.0 CD K:PRO261 4.6 24.8 1.0 OD2 A:ASP215 4.8 26.5 1.0 O K:VAL263 4.8 45.9 1.0 O K:HIS264 4.9 60.6 1.0 C7 A:WQI306 4.9 28.2 1.0 C K:HIS264 4.9 61.9 1.0

Iodine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) within 5.0Å range: probe atom residue distance (Å) B Occ M:I307 b:54.3 occ:1.00 I1 M:WQI307 0.0 54.3 1.0 C10 M:WQI307 2.1 34.3 1.0 C9 M:WQI307 3.0 35.6 1.0 C11 M:WQI307 3.1 33.0 1.0 CG2 Y:VAL263 3.9 45.0 1.0 OD1 M:ASP215 3.9 51.0 1.0 CG M:ASP215 3.9 46.8 1.0 CD1 M:ILE219 4.0 21.5 1.0 CB M:ASP215 4.0 41.4 1.0 O M:ASP215 4.1 31.4 1.0 CA M:ASP215 4.2 35.8 1.0 CD1 M:LEU218 4.2 40.5 1.0 CG Y:PRO261 4.3 37.1 1.0 CG1 M:ILE219 4.3 21.2 1.0 C8 M:WQI307 4.4 31.6 1.0 C12 M:WQI307 4.4 31.1 1.0 OD2 M:ASP215 4.5 53.7 1.0 CD2 M:LEU218 4.6 39.4 1.0 C M:ASP215 4.6 30.4 1.0 CD Y:PRO261 4.7 33.9 1.0 CG M:LEU218 4.7 35.2 1.0 O Y:HIS264 4.7 59.2 1.0 CB M:LEU218 4.8 29.3 1.0 C7 M:WQI307 4.9 31.9 1.0

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.