Chlorine in PDB 4dhs: 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: 4dhs 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)	19.47 / 1.74
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.960, 111.950, 62.310, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 19.3

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

Chlorine binding site 1 out of 4 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:Cl304 b:15.3 occ:1.00 O A:HOH401 3.1 21.6 1.0 NZ A:LYS9 3.1 9.2 1.0 CD A:LYS9 3.7 8.5 1.0 CE A:LYS9 3.8 8.7 1.0 CZ A:PHE25 4.3 9.4 1.0 CE A:MET1 4.4 15.7 1.0 CE2 A:PHE25 4.5 7.9 1.0 O A:HOH548 4.9 39.5 1.0 CG A:LYS9 5.0 7.2 1.0

Chlorine binding site 2 out of 4 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:Cl305 b:48.7 occ:1.00 O A:LYS109 3.4 13.8 1.0 O A:HOH624 3.7 25.8 1.0 C A:GLU110 4.0 11.8 1.0 O A:GLU110 4.0 12.8 1.0 O A:HOH623 4.0 22.8 1.0 O A:HOH630 4.0 33.9 1.0 CA A:GLY112 4.0 15.6 1.0 N A:GLY112 4.1 14.2 1.0 C A:ALA111 4.2 12.4 1.0 CA A:GLU110 4.2 10.8 0.5 O A:ALA111 4.3 14.8 1.0 N A:ALA111 4.3 10.4 1.0 CA A:GLU110 4.4 11.1 0.5 C A:LYS109 4.4 12.5 1.0 MG A:MG303 4.7 8.1 1.0 N A:GLU110 4.8 9.8 1.0 OE1 A:GLU110 4.9 11.2 0.5 CA A:ALA111 4.9 11.2 1.0 O A:HOH475 5.0 50.2 1.0

Chlorine binding site 3 out of 4 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:Cl307 b:29.2 occ:0.70 CL1 A:Y03307 0.0 29.2 0.7 CAG A:Y03307 1.6 26.0 0.7 CAF A:Y03307 2.6 23.1 0.7 CAH A:Y03307 2.6 25.0 0.7 O A:HOH646 3.3 38.7 1.0 N A:ALA57 3.4 11.2 1.0 CZ A:ARG60 3.5 18.6 1.0 NE A:ARG60 3.5 16.5 1.0 CA A:ALA57 3.5 11.9 1.0 NH1 A:ARG60 3.6 20.4 1.0 C A:ARG56 3.6 9.6 1.0 CD A:ARG60 3.6 13.4 1.0 CB A:ARG56 3.6 9.2 1.0 O A:ARG56 3.8 10.9 1.0 CAE A:Y03307 3.9 23.4 0.7 CAI A:Y03307 3.9 26.5 0.7 CB A:ALA57 4.1 12.1 1.0 NH2 A:ARG60 4.1 18.4 1.0 CA A:ARG56 4.3 9.4 1.0 O A:GLY53 4.3 13.4 1.0 CAJ A:Y03307 4.4 24.9 0.7 CG A:ARG60 4.5 11.9 1.0 NE A:ARG56 4.8 11.5 1.0 O A:HOH470 4.8 19.5 1.0 CZ A:ARG56 4.9 12.7 1.0 C A:ALA57 4.9 11.9 1.0 O A:HOH647 4.9 35.7 1.0 CG A:ARG56 4.9 9.3 1.0 NAC A:Y03307 4.9 22.4 0.7

Chlorine binding site 4 out of 4 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 4 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:Cl307 b:34.4 occ:0.70 CL2 A:Y03307 0.0 34.4 0.7 CAI A:Y03307 1.7 26.5 0.7 CAH A:Y03307 2.7 25.0 0.7 CAJ A:Y03307 2.7 24.9 0.7 O A:HOH728 3.3 38.1 1.0 CA A:GLY53 3.4 12.0 1.0 C A:GLY53 3.8 12.3 1.0 O A:HOH738 3.8 39.1 1.0 O A:GLY53 3.9 13.4 1.0 CAG A:Y03307 3.9 26.0 0.7 CAE A:Y03307 4.0 23.4 0.7 O A:HOH417 4.3 17.5 1.0 O A:HOH602 4.3 43.2 1.0 CAF A:Y03307 4.5 23.1 0.7 N A:GLY54 4.6 12.8 1.0 N A:GLY53 4.7 9.5 1.0 O A:LYS49 4.9 10.2 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