Chlorine in PDB 4dht: Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening

The structure of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 4dht 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)	45.52 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.320, 112.340, 62.530, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 20.6

The structure of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening (pdb code 4dht). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 4dht:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:21.9 occ:1.00 NZ A:LYS9 3.0 17.7 1.0 O A:HOH401 3.0 24.7 1.0 CD A:LYS9 3.7 13.1 1.0 CE A:LYS9 3.8 15.0 1.0 CZ A:PHE25 4.3 14.5 1.0 CE2 A:PHE25 4.5 15.8 1.0 CE A:MET1 4.5 20.0 1.0 O A:HOH629 4.9 43.3 1.0 CG A:LYS9 4.9 9.7 1.0

Chlorine binding site 2 out of 2 in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:58.8 occ:1.00 O A:LYS109 3.4 19.0 1.0 O A:HOH596 3.8 39.3 1.0 O A:HOH621 3.9 50.8 1.0 CA A:GLY112 3.9 21.8 1.0 O A:GLU110 3.9 18.5 1.0 C A:GLU110 3.9 17.0 1.0 N A:GLY112 4.0 20.9 1.0 C A:ALA111 4.1 19.1 1.0 O A:ALA111 4.2 23.5 1.0 O A:HOH622 4.2 30.2 1.0 CA A:GLU110 4.3 16.5 0.5 N A:ALA111 4.3 15.5 1.0 CA A:GLU110 4.4 16.5 0.5 C A:LYS109 4.4 18.3 1.0 MG A:MG301 4.6 12.3 1.0 N A:GLU110 4.9 15.2 1.0 CA A:ALA111 4.9 17.0 1.0 OE1 A:GLU110 4.9 18.5 0.5

P.Thiel, L.Roglin, N.Meissner, S.Hennig, O.Kohlbacher, C.Ottmann. Virtual Screening and Experimental Validation Reveal Novel Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions. Chem.Commun.(Camb.) V. 49 8468 2013.
ISSN: ISSN 1359-7345
PubMed: 23939230
DOI: 10.1039/C3CC44612C