Chlorine in PDB 3t0m: 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: 3t0m was solved by P.Thiel, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.42 / 1.62
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.090, 112.300, 62.370, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 19.8

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

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening (pdb code 3t0m). 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: 3t0m:
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:Cl235 b:20.2 occ:1.00 O A:HOH253 3.0 24.5 1.0 NZ A:LYS9 3.2 14.2 1.0 CD A:LYS9 3.7 10.0 1.0 CE A:LYS9 3.7 13.1 1.0 CZ A:PHE25 4.3 11.6 1.0 CE2 A:PHE25 4.5 10.8 1.0 CE A:MET1 4.6 20.1 1.0 O A:HOH339 4.8 43.6 1.0 CG A:LYS9 4.9 11.7 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:Cl236 b:60.0 occ:1.00 O A:LYS109 3.3 16.7 1.0 CA A:GLY112 3.9 18.8 1.0 O A:HOH279 3.9 32.0 1.0 O A:HOH335 4.0 39.2 1.0 N A:GLY112 4.0 18.6 1.0 C A:GLU110 4.1 15.7 1.0 C A:ALA111 4.1 16.5 1.0 O A:GLU110 4.1 17.4 1.0 O A:ALA111 4.1 19.8 1.0 C A:LYS109 4.3 14.6 1.0 N A:ALA111 4.4 13.3 1.0 CA A:GLU110 4.4 13.9 0.7 CA A:GLU110 4.5 14.2 0.3 O A:HOH519 4.5 50.5 1.0 O A:HOH520 4.5 27.9 1.0 O A:HOH531 4.8 51.9 1.0 CA A:ALA111 4.8 15.5 1.0 N A:GLU110 4.8 12.1 1.0 MG A:MG239 4.9 13.5 1.0

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