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Calcium in PDB 9ew5: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848)

Enzymatic activity of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848)

All present enzymatic activity of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848):
2.7.11.1;

Protein crystallography data

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848), PDB code: 9ew5 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) 54.30 / 1.50
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.072, 90.017, 118.046, 90, 90, 90
R / Rfree (%) 19 / 21.6

Other elements in 9ew5:

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848) also contains other interesting chemical elements:

Iodine (I) 2 atoms
Magnesium (Mg) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848) (pdb code 9ew5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848), PDB code: 9ew5:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 9ew5

Go back to Calcium Binding Sites List in 9ew5
Calcium binding site 1 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca302

b:36.1
occ:1.00
 O A:HOH518 1.7 40.0 1.0
O A:HOH524 2.3 35.6 1.0
O A:HOH546 2.3 37.9 1.0
O A:THR228 2.3 21.6 1.0
O A:HOH576 2.4 45.1 1.0
OXT A:THR231 2.4 30.3 1.0
C A:THR228 3.5 21.3 1.0
C A:THR231 3.6 28.4 1.0
O A:HOH416 4.0 38.9 1.0
O A:LEU229 4.3 24.0 1.0
O A:THR231 4.3 28.0 1.0
N A:THR231 4.3 22.6 1.0
CG2 A:THR228 4.4 22.4 1.0
C A:LEU229 4.4 21.0 1.0
N A:LEU229 4.4 19.6 1.0
CA A:LEU229 4.5 22.1 1.0
CA A:THR228 4.5 20.3 1.0
CA A:THR231 4.5 23.4 1.0
OG1 A:THR231 4.7 22.7 1.0
O A:HOH603 4.8 31.1 1.0

Calcium binding site 2 out of 3 in 9ew5

Go back to Calcium Binding Sites List in 9ew5
Calcium binding site 2 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca302

b:35.5
occ:1.00
 OE2 D:GLU89 2.2 23.1 1.0
O D:HOH519 2.3 38.8 1.0
O D:HOH486 2.4 36.4 1.0
O D:HOH533 2.5 33.7 1.0
CD D:GLU89 3.4 21.5 1.0
O D:HOH545 3.6 42.4 1.0
O D:HOH422 4.1 21.5 1.0
OE1 D:GLU89 4.2 20.3 1.0
CG D:GLU89 4.4 21.0 1.0
O D:HOH404 4.4 35.6 1.0
NE2 D:GLN93 4.4 24.1 1.0
O D:VAL134 4.5 23.5 1.0
O D:HOH431 4.6 38.0 1.0
NH1 D:ARG85 4.6 22.1 1.0
O D:HOH496 4.6 39.7 1.0
OE1 D:GLN93 5.0 23.4 1.0

Calcium binding site 3 out of 3 in 9ew5

Go back to Calcium Binding Sites List in 9ew5
Calcium binding site 3 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 12MER and Compound 23 (1083848) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca303

b:31.7
occ:1.00
 O D:HOH523 2.2 40.8 1.0
O D:HOH461 2.3 36.4 1.0
O D:HOH512 2.4 40.1 1.0
O D:GLU161 2.4 31.5 1.0
O D:HOH531 2.4 34.5 1.0
C D:GLU161 3.6 29.2 1.0
OE1 D:GLU161 4.2 38.4 1.0
CA D:GLU161 4.3 29.6 1.0
CB D:GLU161 4.4 27.9 1.0
N D:MET162 4.6 30.3 1.0
CA D:MET162 4.8 27.8 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: Thu Jul 10 09:36:15 2025

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