Calcium in PDB 6fna: Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins

The structure of Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins, PDB code: 6fna was solved by D.Bier, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.86 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.035, 102.888, 113.627, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23.6

The structure of Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Calcium atom in the Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins (pdb code 6fna). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins, PDB code: 6fna:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:87.8 occ:0.70 O A:HOH577 2.7 66.0 1.0 CL A:CL305 2.7 78.8 0.7 CL A:CL304 2.7 64.6 0.7 OD1 A:ASP20 3.6 57.9 1.0 N A:ASP20 4.1 44.7 1.0 CB A:ASP20 4.1 50.2 1.0 N A:TYR19 4.1 42.2 1.0 O A:HOH572 4.1 71.4 1.0 O A:HOH579 4.2 53.3 1.0 CA A:ARG18 4.2 42.4 1.0 CG A:ASP20 4.3 54.5 1.0 C A:ARG18 4.4 42.2 1.0 O B:HOH549 4.6 62.0 1.0 CA A:ASP20 4.7 46.9 1.0 CB A:ARG18 4.8 42.3 1.0 O B:HOH545 4.9 71.1 1.0 O A:GLU17 4.9 45.4 1.0

Calcium binding site 2 out of 2 in the Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca303 b:81.6 occ:0.70 O B:HOH545 2.6 71.1 1.0 CL B:CL304 2.7 61.7 0.7 CL B:CL305 2.7 65.3 0.7 OD1 B:ASP20 3.6 55.0 1.0 O B:HOH557 3.9 45.0 1.0 N B:TYR19 4.0 40.2 1.0 CG B:ASP20 4.0 49.9 1.0 CA B:ARG18 4.1 41.6 1.0 N B:ASP20 4.1 43.5 1.0 CB B:ASP20 4.3 47.5 1.0 C B:ARG18 4.3 40.5 1.0 O B:HOH413 4.3 62.4 1.0 O B:HOH520 4.6 69.0 1.0 O A:HOH558 4.6 58.5 1.0 O B:GLU17 4.7 43.5 1.0 CB B:ARG18 4.7 41.7 1.0 OD2 B:ASP20 4.8 52.9 1.0 CA B:ASP20 4.8 45.3 1.0 O B:HOH529 5.0 59.2 1.0

E.Yilmaz, D.Bier, X.Guillory, J.Briels, Y.B.Ruiz-Blanco, E.Sanchez-Garcia, C.Ottmann, M.Kaiser. Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular "Lysine Wrapping" of Oligoethylene Glycol (Oeg) Moieties in Proteins. Chemistry V. 24 13807 2018.
ISSN: ISSN 1521-3765
PubMed: 29924885
DOI: 10.1002/CHEM.201801074