Chlorine in PDB 3t0l: 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: 3t0l 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)	45.62 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.440, 112.790, 62.650, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19

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

Fluorine	(F)	3 atoms
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 3t0l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 3t0l:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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:21.4 occ:1.00 O A:HOH513 3.0 26.1 1.0 NZ A:LYS9 3.1 14.6 1.0 CD A:LYS9 3.7 13.2 1.0 CE A:LYS9 3.8 13.2 1.0 CZ A:PHE25 4.2 14.4 1.0 CE2 A:PHE25 4.4 13.7 1.0 CE A:MET1 4.6 23.6 1.0 CG A:LYS9 4.9 13.2 1.0

Chlorine binding site 2 out of 3 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:63.4 occ:1.00 O A:LYS109 3.5 19.8 1.0 O A:HOH437 4.0 34.8 1.0 CA A:GLY112 4.0 21.3 1.0 N A:GLY112 4.1 21.4 1.0 O A:GLU110 4.1 19.6 1.0 O A:ALA111 4.1 23.1 1.0 C A:GLU110 4.1 17.5 1.0 O A:HOH467 4.2 43.2 1.0 C A:ALA111 4.2 19.6 1.0 O A:HOH288 4.4 29.4 1.0 CA A:GLU110 4.4 16.2 0.5 N A:ALA111 4.5 17.0 1.0 C A:LYS109 4.5 17.8 1.0 CA A:GLU110 4.6 16.9 0.5 MG A:MG239 4.9 15.9 1.0 N A:GLU110 5.0 15.3 1.0 CA A:ALA111 5.0 19.1 1.0

Chlorine binding site 3 out of 3 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 3 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:Cl237 b:62.6 occ:1.00 O A:THR228 2.7 35.1 1.0 OXT A:THR231 2.9 42.7 1.0 O A:HOH394 3.3 52.8 1.0 O A:HOH330 3.3 53.0 1.0 C A:THR231 3.7 42.1 1.0 C A:THR228 3.8 32.5 1.0 O A:THR231 4.0 43.6 1.0 CG2 A:THR228 4.1 32.3 1.0 CA A:THR228 4.3 31.7 1.0 N A:THR231 4.8 37.4 1.0 CA A:THR231 4.8 40.2 1.0 OG1 A:THR231 4.8 41.0 1.0 CB A:THR228 4.9 31.4 1.0 N A:LEU229 4.9 34.1 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