Calcium in PDB 6qdr: Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide

All present enzymatic activity of Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide:
2.7.11.1;

The structure of Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide, PDB code: 6qdr was solved by S.A.Andrei, A.Kaplan, A.E.Fournier, C.Ottman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.84 / 1.62
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.479, 112.397, 62.667, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 18.2

The structure of Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom
Sodium	(Na)	3 atoms

The binding sites of Calcium atom in the Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide (pdb code 6qdr). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide, PDB code: 6qdr:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:10.7 occ:0.82 O A:GLU110 2.3 12.9 0.6 O A:GLU110 2.3 13.2 0.5 O A:HOH541 2.3 20.4 1.0 OE2 A:GLU35 2.4 15.2 1.0 O A:HOH660 2.5 15.5 1.0 OE1 A:GLU35 2.7 19.1 1.0 CD A:GLU35 2.8 18.6 1.0 H A:GLY112 3.4 15.7 1.0 C A:GLU110 3.5 12.7 0.6 C A:GLU110 3.5 12.7 0.5 HB3 A:GLU110 3.7 15.9 0.6 HA A:ALA111 3.9 15.3 1.0 HB3 A:GLU110 3.9 16.2 0.5 N A:GLY112 4.0 13.1 1.0 O A:HOH687 4.2 27.6 1.0 HA A:GLU110 4.2 14.0 0.5 HA A:GLU110 4.3 14.0 0.6 CG A:GLU35 4.3 10.3 1.0 CA A:GLU110 4.3 11.6 0.6 CA A:GLU110 4.4 11.6 0.5 HA3 A:GLY112 4.4 17.1 1.0 N A:ALA111 4.4 10.8 1.0 CB A:GLU110 4.5 13.2 0.6 CA A:ALA111 4.5 12.7 1.0 OE1 A:GLU110 4.5 15.4 0.6 HG2 A:GLU35 4.6 12.4 1.0 O A:HOH479 4.6 19.8 1.0 CB A:GLU110 4.6 13.5 0.5 C A:ALA111 4.7 14.8 1.0 O A:HOH478 4.7 31.5 1.0 HG3 A:GLU35 4.7 12.4 1.0 O A:HOH700 4.8 33.2 1.0 CA A:GLY112 4.8 14.2 1.0 O A:HOH526 4.9 17.2 1.0 HB2 A:GLU110 5.0 15.9 0.6

Calcium binding site 2 out of 2 in the Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:9.3 occ:0.44 OE1 A:GLU2 2.3 12.6 1.0 O A:HOH666 2.3 31.4 1.0 O A:HOH487 2.4 11.5 1.0 O A:HOH708 2.5 28.7 1.0 O A:HOH791 2.7 31.5 1.0 CD A:GLU2 3.3 12.7 1.0 OE2 A:GLU2 3.6 11.1 1.0 HA A:GLU2 4.0 9.8 1.0 O A:HOH614 4.0 10.5 1.0 H A:ARG3 4.1 9.7 1.0 HB3 A:GLU2 4.5 11.7 1.0 CG A:GLU2 4.5 10.5 1.0 O A:HOH457 4.6 20.0 1.0 O A:HOH780 4.6 11.5 1.0 O A:HOH653 4.7 30.0 1.0 CA A:GLU2 4.8 8.2 1.0 HG2 A:GLU2 4.8 12.7 1.0 CB A:GLU2 4.8 9.8 1.0 N A:ARG3 4.9 8.1 1.0

A.Kaplan, S.A.Andrei, C.Ottmann, A.E.Fournier. A Single-Agent Polypharmacological Approach to Stimulate Axon Regeneration To Be Published.