Chlorine in PDB 6fnc: 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: 6fnc was solved by D.Bier, C.Ottann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.66 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.999, 102.992, 113.875, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 24.6

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

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins (pdb code 6fnc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mono- and Bivalent 14-3-3 Inhibitors For Characterizing Supramolecular Lysine-Peg Interactions in Proteins, PDB code: 6fnc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl305 b:68.2 occ:0.70 CA A:CA304 2.7 79.0 0.7 N A:ASP21 3.2 51.4 1.0 OD1 A:ASP21 3.4 55.1 1.0 CG A:ASP21 3.5 54.2 1.0 C A:ARG18 3.5 47.8 1.0 CB A:ASP20 3.5 55.8 1.0 N A:ASP20 3.5 49.9 1.0 CB A:ARG18 3.5 47.2 1.0 CA A:ARG18 3.6 47.8 1.0 O A:ARG18 3.7 48.6 1.0 CA A:ASP20 3.8 52.4 1.0 OD2 A:ASP21 3.9 54.7 1.0 CB A:ASP21 3.9 53.6 1.0 C A:ASP20 3.9 51.4 1.0 N A:TYR19 4.0 47.8 1.0 CA A:ASP21 4.1 52.2 1.0 O A:HOH493 4.1 74.1 1.0 CG A:ARG18 4.3 47.5 1.0 NE A:ARG18 4.4 47.9 1.0 CZ A:ARG18 4.5 48.5 1.0 CG A:ASP20 4.5 61.1 1.0 NH2 A:ARG18 4.5 49.3 1.0 C A:TYR19 4.5 47.6 1.0 CL A:CL306 4.8 74.5 0.7 CA A:TYR19 4.8 47.1 1.0 O B:HOH433 4.9 68.0 1.0 OD1 A:ASP20 4.9 63.2 1.0 CD A:ARG18 5.0 47.5 1.0

Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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 A:Cl306 b:74.5 occ:0.70 CA A:CA304 2.6 79.0 0.7 O A:HOH516 2.9 72.7 1.0 O A:GLU17 3.4 50.5 1.0 O A:HOH421 3.5 53.4 1.0 N A:TYR19 3.5 47.8 1.0 CD2 A:TYR19 4.0 49.1 1.0 CB A:TYR19 4.1 47.2 1.0 CA A:ARG18 4.3 47.8 1.0 CA A:TYR19 4.4 47.1 1.0 C A:ARG18 4.4 47.8 1.0 C A:GLU17 4.4 51.1 1.0 N A:ASP20 4.5 49.9 1.0 CG A:TYR19 4.5 47.7 1.0 OD1 A:ASP20 4.6 63.2 1.0 N A:ARG18 4.8 48.8 1.0 CL A:CL305 4.8 68.2 0.7 C A:TYR19 5.0 47.6 1.0 CE2 A:TYR19 5.0 49.7 1.0

Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl305 b:66.3 occ:0.70 CA B:CA304 2.7 84.4 0.7 N B:ASP21 3.3 48.9 1.0 CB B:ARG18 3.4 47.1 1.0 C B:ARG18 3.5 46.2 1.0 CA B:ARG18 3.5 47.6 1.0 CB B:ASP20 3.5 54.1 1.0 CG B:ASP21 3.6 51.3 1.0 N B:ASP20 3.6 48.9 1.0 O B:ARG18 3.7 45.0 1.0 OD2 B:ASP21 3.7 52.8 1.0 OD1 B:ASP21 3.8 54.0 1.0 O B:HOH468 3.9 66.0 1.0 N B:TYR19 3.9 45.5 1.0 CA B:ASP20 3.9 50.8 1.0 CB B:ASP21 3.9 50.9 1.0 C B:ASP20 4.1 49.2 1.0 CG B:ARG18 4.2 48.0 1.0 CA B:ASP21 4.2 49.5 1.0 NE B:ARG18 4.3 49.4 1.0 CG B:ASP20 4.3 57.8 1.0 CZ B:ARG18 4.4 48.8 1.0 NH2 B:ARG18 4.4 48.1 1.0 OD1 B:ASP20 4.5 63.6 1.0 C B:TYR19 4.5 47.4 1.0 CA B:TYR19 4.8 47.0 1.0 CD B:ARG18 4.9 48.1 1.0 N B:ARG18 5.0 48.1 1.0 NH1 B:ARG18 5.0 48.1 1.0

Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl306 b:69.9 occ:0.70 CA B:CA304 2.9 84.4 0.7 O B:GLU17 3.2 51.2 1.0 O B:HOH413 3.6 67.9 1.0 N B:TYR19 3.7 45.5 1.0 CD2 B:TYR19 3.9 50.1 1.0 C B:GLU17 4.2 50.8 1.0 CB B:TYR19 4.3 47.4 1.0 CA B:ARG18 4.3 47.6 1.0 C B:ARG18 4.5 46.2 1.0 CA B:TYR19 4.5 47.0 1.0 CG B:TYR19 4.5 49.1 1.0 O B:HOH497 4.6 70.7 1.0 N B:ARG18 4.7 48.1 1.0 CE2 B:TYR19 4.8 51.7 1.0 N B:ASP20 4.9 48.9 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