Calcium 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:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium 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 Calcium binding site number: 1; 2;

Calcium 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 Calcium with other atoms in the Ca 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:Ca235 b:35.1 occ:1.00 O A:GLU161 2.3 15.1 1.0 O A:HOH330 2.7 26.7 1.0 C A:GLU161 3.5 13.4 1.0 CA A:MET162 4.3 11.9 0.4 N A:MET162 4.4 11.6 1.0 CA A:GLU161 4.4 13.5 1.0 CA A:MET162 4.4 12.3 0.6 OE2 A:GLU115 4.5 30.8 1.0 CB A:GLU161 4.8 14.5 1.0 CD A:PRO163 4.8 12.6 1.0 OE1 A:GLU161 4.9 27.1 1.0 CG A:MET162 4.9 8.1 0.4 O A:HOH290 5.0 33.4 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca236 b:60.9 occ:1.00 O A:HOH239 2.7 40.2 1.0 OD2 A:ASP215 2.8 31.9 1.0 CAX A:FC7232 3.4 32.0 1.0 CG A:ASP215 3.4 27.4 1.0 CA A:ASP215 3.6 19.7 1.0 CB A:ASP215 3.6 21.6 1.0 CD2 A:LEU218 4.1 17.2 0.5 O A:HOH385 4.1 26.5 1.0 CAW A:FC7232 4.2 23.5 1.0 CAV A:FC7232 4.3 23.7 1.0 CD1 A:LEU218 4.3 17.6 0.5 N A:ASP215 4.4 20.0 1.0 OD1 A:ASP215 4.5 31.6 1.0 O A:ASP215 4.5 14.9 1.0 C A:ASP215 4.6 17.2 1.0 C3 A:FC7232 4.8 31.1 1.0 O3 A:FC7232 4.9 33.5 1.0 O A:LYS214 5.0 19.1 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