Chlorine 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
Calcium	(Ca)	2 atoms

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl237 b:16.2 occ:1.00 O A:HOH357 2.8 20.5 1.0 O A:HOH361 3.0 19.1 1.0 CD A:LYS87 3.6 13.5 0.5 CA A:TYR84 3.9 8.2 1.0 O A:GLU83 3.9 8.9 1.0 C A:GLU83 4.0 8.6 1.0 CB A:LYS87 4.0 11.6 0.5 N A:TYR84 4.0 8.3 1.0 CB A:LYS87 4.1 11.7 0.5 CD1 A:TYR84 4.1 9.7 1.0 CB A:TYR84 4.3 8.0 1.0 CB A:GLU83 4.3 8.2 1.0 CG A:LYS87 4.4 14.0 0.5 O A:HOH307 4.4 15.8 1.0 CG A:LYS87 4.6 13.4 0.5 CG A:TYR84 4.7 8.6 1.0 CD A:LYS87 4.7 13.8 0.5 CE A:LYS87 4.8 13.8 0.5 CA A:GLU83 4.8 9.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl238 b:40.7 occ:1.00 O A:HOH412 2.4 37.0 1.0 O A:THR228 2.5 15.2 1.0 O A:HOH250 2.6 34.4 1.0 OXT A:THR231 2.7 29.3 1.0 C A:THR228 3.6 16.2 1.0 C A:THR231 3.6 27.9 1.0 O A:THR231 4.1 29.4 1.0 CG2 A:THR228 4.2 16.1 1.0 CA A:THR228 4.2 15.5 1.0 N A:THR231 4.6 22.6 1.0 CA A:THR231 4.7 24.8 1.0 N A:LEU229 4.7 15.7 1.0 OG1 A:THR231 4.7 22.8 1.0 CB A:THR228 4.8 15.6 1.0 C A:LEU229 5.0 16.8 1.0 O A:LEU229 5.0 15.7 1.0 CA A:LEU229 5.0 16.0 0.5 CA A:LEU229 5.0 16.7 0.5

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