Sodium 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
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Sodium 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 Sodium atom.
In total 3 binding sites of Sodium where determined in the Crystal Structure of 14-3-3SIGMA in Complex with A PAK6 PT99 Phosphopeptide, PDB code: 6qdr:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 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 Sodium with other atoms in the Na 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:Na305 b:23.2 occ:0.93 O A:HOH421 2.2 23.2 1.0 O A:HOH426 2.2 37.9 1.0 OE2 A:GLU86 2.3 16.6 0.4 OE1 A:GLU86 2.4 13.9 0.4 O A:HOH655 2.5 36.3 1.0 OE2 A:GLU89 2.5 13.6 1.0 CD A:GLU86 2.6 13.5 0.4 CD A:GLU89 3.5 10.2 1.0 HG2 A:GLU89 3.9 13.6 1.0 HH12 A:ARG85 3.9 20.0 1.0 HG2 A:GLU86 3.9 13.8 0.6 HE22 A:GLN93 4.1 16.7 1.0 CG A:GLU86 4.2 12.9 0.4 CG A:GLU89 4.2 11.3 1.0 HB3 A:GLU89 4.3 12.0 1.0 O A:HOH533 4.3 25.8 1.0 HH11 A:ARG85 4.3 20.0 1.0 OE1 A:GLU89 4.4 10.2 1.0 HA A:GLU86 4.4 11.3 0.6 HA A:GLU86 4.4 11.4 0.4 NH1 A:ARG85 4.4 16.6 1.0 HG1 A:THR90 4.5 16.7 1.0 OE1 A:GLN93 4.5 11.9 1.0 HG2 A:GLU86 4.5 15.5 0.4 HG3 A:GLU86 4.5 15.5 0.4 HB3 A:GLU86 4.6 13.8 0.6 O A:HOH652 4.6 26.0 1.0 O A:HOH649 4.6 30.9 1.0 CG A:GLU86 4.8 11.5 0.6 NE2 A:GLN93 4.8 13.9 1.0 O A:HOH414 4.8 28.6 1.0 CB A:GLU89 4.8 10.0 1.0 OG1 A:THR90 4.9 13.9 1.0 HB3 A:GLU86 4.9 13.8 0.4 CB A:GLU86 5.0 11.5 0.4

Sodium binding site 2 out of 3 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 Sodium with other atoms in the Na 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:Na306 b:28.2 occ:0.90 O A:LYS77 2.4 35.9 1.0 O A:HOH677 2.4 35.0 1.0 OE1 A:GLU80 2.4 12.7 1.0 OE2 A:GLU80 2.9 14.4 1.0 CD A:GLU80 2.9 15.3 1.0 O A:HOH444 2.9 21.9 1.0 HA3 A:GLY78 3.2 25.8 1.0 C A:LYS77 3.4 42.1 1.0 CA A:GLY78 4.0 21.5 1.0 HB3 A:LYS77 4.0 52.5 1.0 N A:GLY78 4.1 29.4 1.0 HD2 A:PRO79 4.1 17.0 1.0 HA A:LYS77 4.2 54.3 1.0 CG A:GLU80 4.2 13.3 1.0 HB2 A:GLU80 4.2 13.7 1.0 CA A:LYS77 4.3 45.2 1.0 HG2 A:GLU80 4.3 16.0 1.0 H A:GLU80 4.4 11.4 1.0 CB A:LYS77 4.7 43.8 1.0 HA2 A:GLY78 4.7 25.8 1.0 C A:GLY78 4.7 17.6 1.0 CB A:GLU80 4.8 11.4 1.0 HG3 A:GLU80 4.9 16.0 1.0 H A:GLY78 4.9 35.3 1.0 CD A:PRO79 4.9 14.1 1.0

Sodium binding site 3 out of 3 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 Sodium with other atoms in the Na binding site number 3 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:Na307 b:33.1 occ:0.66 O A:HOH572 2.3 15.2 1.0 O A:GLY-1 2.8 10.4 1.0 C A:GLY-1 3.7 11.9 1.0 HA3 A:GLY-1 3.8 13.3 1.0 HA2 A:GLY-1 3.8 13.3 1.0 HZ1 A:LYS32 4.0 10.9 1.0 CA A:GLY-1 4.0 11.1 1.0 O A:HOH739 4.1 26.4 1.0 HZ3 A:LYS32 4.3 10.9 1.0 HA A:SER0 4.5 10.2 1.0 NZ A:LYS32 4.5 9.0 1.0 N A:SER0 4.8 9.7 1.0 HZ2 A:LYS32 4.9 10.9 1.0

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