Chlorine 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:

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 6fna). 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: 6fna:
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:Cl304 b:64.6 occ:0.70 CA A:CA303 2.7 87.8 0.7 N A:ASP21 3.2 44.1 1.0 OD1 A:ASP21 3.4 46.1 1.0 C A:ARG18 3.5 42.2 1.0 CB A:ARG18 3.5 42.3 1.0 CG A:ASP21 3.5 46.2 1.0 N A:ASP20 3.5 44.7 1.0 CB A:ASP20 3.5 50.2 1.0 CA A:ARG18 3.6 42.4 1.0 O A:ARG18 3.6 41.8 1.0 CA A:ASP20 3.8 46.9 1.0 OD2 A:ASP21 3.9 46.5 1.0 N A:TYR19 3.9 42.2 1.0 O A:HOH572 3.9 71.4 1.0 CB A:ASP21 3.9 45.2 1.0 C A:ASP20 3.9 45.4 1.0 CA A:ASP21 4.1 44.5 1.0 CG A:ARG18 4.2 42.4 1.0 NE A:ARG18 4.3 43.5 1.0 CZ A:ARG18 4.4 44.3 1.0 NH2 A:ARG18 4.5 44.2 1.0 C A:TYR19 4.5 42.7 1.0 CL A:CL305 4.6 78.8 0.7 O A:HOH577 4.7 66.0 1.0 CG A:ASP20 4.7 54.5 1.0 OD1 A:ASP20 4.7 57.9 1.0 CA A:TYR19 4.8 42.0 1.0 O A:HOH438 4.8 62.4 1.0 CD A:ARG18 4.9 42.9 1.0 O A:HOH535 5.0 63.5 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:Cl305 b:78.8 occ:0.70 CA A:CA303 2.7 87.8 0.7 O A:HOH575 2.9 67.0 1.0 N A:TYR19 3.2 42.2 1.0 O A:GLU17 3.2 45.4 1.0 O A:HOH482 3.6 60.4 1.0 CD2 A:TYR19 3.7 43.3 1.0 CB A:TYR19 3.9 42.3 1.0 CA A:ARG18 3.9 42.4 1.0 C A:ARG18 4.0 42.2 1.0 CA A:TYR19 4.1 42.0 1.0 C A:GLU17 4.1 45.1 1.0 CG A:TYR19 4.3 42.4 1.0 O A:HOH429 4.3 53.2 1.0 N A:ASP20 4.4 44.7 1.0 N A:ARG18 4.4 43.1 1.0 O B:HOH593 4.5 71.0 1.0 CL A:CL304 4.6 64.6 0.7 O A:HOH577 4.7 66.0 1.0 OD1 A:ASP20 4.7 57.9 1.0 C A:TYR19 4.7 42.7 1.0 O A:HOH558 4.7 58.5 1.0 CE2 A:TYR19 4.7 43.6 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:Cl304 b:61.7 occ:0.70 CA B:CA303 2.7 81.6 0.7 N B:ASP21 3.2 43.9 1.0 C B:ARG18 3.4 40.5 1.0 CB B:ARG18 3.5 41.7 1.0 N B:ASP20 3.5 43.5 1.0 CG B:ASP21 3.5 46.0 1.0 CA B:ARG18 3.5 41.6 1.0 CB B:ASP20 3.5 47.5 1.0 OD1 B:ASP21 3.6 48.2 1.0 O B:ARG18 3.7 39.2 1.0 O B:HOH520 3.8 69.0 1.0 N B:TYR19 3.8 40.2 1.0 OD2 B:ASP21 3.8 46.6 1.0 CA B:ASP20 3.9 45.3 1.0 CB B:ASP21 3.9 45.4 1.0 C B:ASP20 4.0 44.4 1.0 CA B:ASP21 4.1 44.3 1.0 CG B:ARG18 4.2 42.1 1.0 NE B:ARG18 4.3 42.6 1.0 CG B:ASP20 4.3 49.9 1.0 OD1 B:ASP20 4.3 55.0 1.0 CZ B:ARG18 4.4 42.9 1.0 NH2 B:ARG18 4.4 42.0 1.0 C B:TYR19 4.4 42.0 1.0 O B:HOH545 4.7 71.1 1.0 CL B:CL305 4.7 65.3 0.7 CA B:TYR19 4.7 41.5 1.0 CD B:ARG18 4.9 42.2 1.0 N B:ARG18 5.0 42.0 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:Cl305 b:65.3 occ:0.70 CA B:CA303 2.7 81.6 0.7 O B:HOH529 3.1 59.2 1.0 O B:GLU17 3.2 43.5 1.0 N B:TYR19 3.2 40.2 1.0 CD2 B:TYR19 3.7 44.8 1.0 CB B:TYR19 3.9 42.1 1.0 O B:HOH413 4.0 62.4 1.0 CA B:TYR19 4.1 41.5 1.0 CA B:ARG18 4.1 41.6 1.0 C B:ARG18 4.1 40.5 1.0 C B:GLU17 4.2 44.0 1.0 CG B:TYR19 4.2 43.3 1.0 O B:HOH545 4.4 71.1 1.0 N B:ASP20 4.4 43.5 1.0 N B:ARG18 4.5 42.0 1.0 O B:HOH549 4.5 62.0 1.0 O B:HOH593 4.7 71.0 1.0 CL B:CL304 4.7 61.7 0.7 CE2 B:TYR19 4.7 46.0 1.0 C B:TYR19 4.8 42.0 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