Magnesium in PDB 3smn: Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf

The structure of Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf, PDB code: 3smn was solved by C.Anders, B.Schumacher, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.57 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.200, 111.960, 62.660, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 20.3

The structure of Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf (pdb code 3smn). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf, PDB code: 3smn:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg233 b:2.0 occ:0.50 O A:HOH252 2.4 11.8 1.0 OE1 A:GLU2 2.5 13.7 1.0 O A:HOH353 2.6 37.8 1.0 CD A:GLU2 3.5 15.5 1.0 OE2 A:GLU2 3.9 12.6 1.0 O A:HOH261 4.4 12.5 1.0 O A:HOH301 4.5 8.3 1.0 CG A:GLU2 4.7 8.2 1.0 O A:HOH454 4.7 18.0 1.0 CA A:GLU2 4.8 8.6 1.0 N A:ARG3 4.9 7.9 1.0 CB A:GLU2 5.0 9.5 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A-Thf within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg234 b:5.3 occ:1.00 O A:HOH362 2.1 20.5 1.0 O A:HOH378 2.2 21.2 1.0 O A:GLU110 2.3 13.2 1.0 O A:HOH379 2.3 25.2 1.0 OE1 A:GLU35 2.4 20.3 1.0 OE2 A:GLU35 2.6 19.5 1.0 CD A:GLU35 2.8 18.8 1.0 C A:GLU110 3.5 13.2 1.0 N A:GLY112 4.0 14.1 1.0 CG A:GLU35 4.3 15.5 1.0 CA A:GLU110 4.4 13.1 1.0 CB A:GLU110 4.4 14.5 1.0 N A:ALA111 4.5 10.7 1.0 O A:HOH347 4.6 19.3 1.0 CA A:ALA111 4.6 13.6 1.0 OE1 A:GLU110 4.6 26.2 1.0 C A:ALA111 4.7 13.5 1.0 CA A:GLY112 4.8 14.5 1.0 O A:HOH304 4.9 23.6 1.0

C.Anders, Y.Higuchi, K.Koschinsky, M.Bartel, B.Schumacher, P.Thiel, H.Nitta, R.Preisig-Muller, G.Schlichthorl, V.Renigunta, J.Ohkanda, J.Daut, N.Kato, C.Ottmann. A Semisynthetic Fusicoccane Stabilizes A Protein-Protein Interaction and Enhances the Expression of K+ Channels at the Cell Surface. Chem. Biol. V. 20 583 2013.
ISSN: ISSN 1879-1301
PubMed: 23601647
DOI: 10.1016/J.CHEMBIOL.2013.03.015