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

Protein crystallography data

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

Other elements in 6fnc:

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

Chlorine Binding Sites:

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 6fnc

Go back to Chlorine Binding Sites List in 6fnc
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 6fnc

Go back to Chlorine Binding Sites List in 6fnc
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 6fnc

Go back to Chlorine Binding Sites List in 6fnc
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 6fnc

Go back to Chlorine Binding Sites List in 6fnc
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

Reference:

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
Page generated: Sat Dec 12 12:59:15 2020

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