Sodium in PDB 6fbw: Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA, PDB code: 6fbw was solved by S.A.Andrei, F.A.Meijer, C.Ottmann, L.G.Milroy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.878, 70.240, 128.459, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.8

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Sodium atom in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA (pdb code 6fbw). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 4 binding sites of Sodium where determined in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA, PDB code: 6fbw:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA


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 C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Na302 b:61.2 occ:1.00 O A:HOH416 2.3 31.0 1.0 O A:HOH529 3.8 31.2 1.0 OE1 A:GLU188 4.2 33.3 1.0 O A:HOH567 4.3 34.8 1.0 O A:HOH482 4.5 23.1 1.0 HB3 A:GLU188 4.8 27.3 1.0 CD A:GLU188 5.0 35.8 1.0

Sodium binding site 2 out of 4 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA


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 C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Na303 b:32.9 occ:1.00 O A:HOH658 2.2 50.1 1.0 O A:THR228 2.3 28.4 1.0 OXT A:THR231 2.4 35.2 1.0 O A:HOH720 2.4 58.0 1.0 O A:HOH639 2.4 44.6 1.0 O A:HOH463 2.4 46.6 1.0 C A:THR228 3.4 26.0 1.0 C A:THR231 3.5 32.8 1.0 HA A:THR228 3.6 31.6 1.0 HB A:THR228 3.7 35.1 1.0 O A:HOH498 3.8 45.0 1.0 O A:THR231 3.9 34.3 1.0 CA A:THR228 4.0 26.3 1.0 H A:THR231 4.2 30.1 1.0 CB A:THR228 4.3 29.2 1.0 O A:HOH661 4.4 40.3 1.0 HA A:LEU229 4.5 29.1 1.0 N A:LEU229 4.5 22.6 1.0 CA A:THR231 4.7 28.0 1.0 N A:THR231 4.7 25.1 1.0 CA A:LEU229 4.9 24.2 1.0 O A:LEU229 4.9 24.5 1.0 HG1 A:THR231 4.9 34.5 1.0 C A:LEU229 4.9 23.2 1.0 OG1 A:THR231 4.9 28.8 1.0

Sodium binding site 3 out of 4 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA


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 C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Na304 b:43.4 occ:1.00 O A:HOH589 2.6 40.1 1.0 OE1 A:GLN8 2.8 24.1 1.0 HE22 A:GLN8 3.5 28.0 1.0 CD A:GLN8 3.7 22.2 1.0 NE2 A:GLN8 4.0 23.3 1.0 O A:HOH697 4.3 34.3 1.0 HG A:SER5 4.5 17.2 0.9 O A:HOH493 4.7 21.1 1.0 HE21 A:GLN8 4.9 28.0 1.0

Sodium binding site 4 out of 4 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Na305 b:24.4 occ:0.86 O A:HOH586 2.3 42.2 1.0 O A:GLY-1 2.4 18.6 1.0 C A:GLY-1 3.4 16.6 1.0 HA A:SER0 3.8 18.7 1.0 O A:HOH652 3.8 39.4 1.0 HZ1 A:LYS32 3.9 22.7 1.0 HZ2 A:LYS32 4.0 22.7 1.0 HA2 A:GLY-1 4.0 20.3 1.0 HA3 A:GLY-1 4.0 20.3 1.0 CA A:GLY-1 4.1 16.9 1.0 N A:SER0 4.3 15.4 1.0 NZ A:LYS32 4.3 18.9 1.0 CA A:SER0 4.5 15.6 1.0 HZ3 A:LYS32 4.6 22.7 1.0 O A:HOH693 4.6 43.3 1.0 O A:HOH637 4.8 38.5 1.0

S.A.Andrei, F.A.Meijer, J.F.Neves, L.Brunsveld, I.Landrieu, C.Ottmann, L.G.Milroy. Inhibition of 14-3-3/Tau By Hybrid Small-Molecule Peptides Operating Via Two Different Binding Modes. Acs Chem Neurosci V. 9 2639 2018.
ISSN: ESSN 1948-7193
PubMed: 29722962
DOI: 10.1021/ACSCHEMNEURO.8B00118