Chlorine in PDB 3u9x: Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins

The structure of Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins, PDB code: 3u9x was solved by P.Thiel, L.Roeglin, O.Kohlbacher, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.54 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.220, 112.140, 62.660, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 18.8

The structure of Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins (pdb code 3u9x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins, PDB code: 3u9x:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl234 b:24.2 occ:1.00 O A:HOH627 2.9 29.2 1.0 O A:HOH533 3.0 27.3 1.0 CD A:LYS87 3.6 16.4 0.4 CA A:TYR84 3.8 11.0 1.0 O A:GLU83 4.0 12.2 1.0 CB A:LYS87 4.1 12.8 0.4 C A:GLU83 4.1 11.6 1.0 CD1 A:TYR84 4.1 10.3 1.0 N A:TYR84 4.1 10.5 1.0 CB A:LYS87 4.1 13.2 0.6 CD A:LYS87 4.2 20.1 0.6 CB A:TYR84 4.2 10.9 1.0 CB A:GLU83 4.4 13.3 1.0 O A:HOH626 4.4 48.6 1.0 CG A:LYS87 4.5 14.4 0.4 O A:HOH295 4.5 20.5 1.0 CG A:LYS87 4.6 15.6 0.6 CG A:TYR84 4.6 10.6 1.0 CE A:LYS87 4.8 15.9 0.4 CA A:GLU83 4.9 12.1 1.0

Chlorine binding site 2 out of 3 in the Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl235 b:60.2 occ:1.00 O A:LYS109 3.4 14.4 1.0 CA A:GLY112 3.7 18.8 1.0 O A:HOH248 3.8 36.0 1.0 N A:GLY112 4.0 17.2 1.0 O A:ALA111 4.0 18.5 1.0 C A:ALA111 4.0 15.8 1.0 C A:GLU110 4.1 12.9 1.0 O A:GLU110 4.1 14.6 1.0 O A:HOH406 4.3 26.6 1.0 N A:ALA111 4.4 12.6 1.0 C A:LYS109 4.4 13.5 1.0 CA A:GLU110 4.5 12.2 0.5 CA A:GLU110 4.5 12.0 0.5 MG A:MG233 4.8 11.6 1.0 CA A:ALA111 4.9 13.5 1.0 N A:GLU110 4.9 11.2 1.0

Chlorine binding site 3 out of 3 in the Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl236 b:53.6 occ:1.00 O A:GLY53 3.4 13.6 1.0 NH1 A:ARG56 3.9 16.9 1.0 CB A:ARG56 3.9 10.7 1.0 N A:ALA57 4.1 11.7 1.0 C A:GLY53 4.2 13.3 1.0 CA A:GLY53 4.2 12.1 1.0 CZ A:ARG56 4.3 16.6 1.0 CB A:ALA57 4.5 12.1 1.0 O A:HOH383 4.5 26.4 1.0 CA A:ALA57 4.5 12.1 1.0 NE A:ARG56 4.6 13.6 1.0 CD A:ARG56 4.6 12.5 1.0 C A:ARG56 4.6 10.6 1.0 O A:HOH379 4.8 50.6 1.0 CA A:ARG56 4.9 10.5 1.0 NH1 A:ARG60 4.9 25.5 1.0 NH2 A:ARG56 4.9 16.1 1.0 O A:HOH613 5.0 25.7 1.0 CG A:ARG56 5.0 10.2 1.0 CZ A:ARG60 5.0 26.0 1.0

L.Roglin, P.Thiel, O.Kohlbacher, C.Ottmann. Covalent Attachment of Pyridoxal-Phosphate Derivatives to 14-3-3 Proteins. Proc.Natl.Acad.Sci.Usa V. 109 E1051 2012.
ISSN: ISSN 0027-8424
PubMed: 22532669
DOI: 10.1073/PNAS.1116592109