Chlorine in PDB 4dhq: 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: 4dhq 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)	19.56 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.350, 112.390, 62.600, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 18.9

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

Magnesium

(Mg)

5 atoms

The binding sites of Chlorine atom in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening (pdb code 4dhq). 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: 4dhq:
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:Cl306 b:14.7 occ:1.00 NZ A:LYS9 3.1 9.6 1.0 O A:HOH401 3.2 19.4 1.0 CD A:LYS9 3.7 7.9 1.0 CE A:LYS9 3.8 7.4 1.0 CZ A:PHE25 4.3 8.2 1.0 CE2 A:PHE25 4.5 7.3 1.0 CE A:MET1 4.6 13.6 1.0 O A:HOH746 4.9 45.2 1.0 CG A:LYS9 5.0 7.1 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:Cl307 b:56.4 occ:1.00 O A:LYS109 3.4 12.4 1.0 O A:HOH658 3.9 29.8 1.0 CA A:GLY112 4.0 14.5 1.0 O A:HOH742 4.0 36.5 1.0 N A:GLY112 4.1 12.8 1.0 O A:GLU110 4.2 12.2 1.0 C A:GLU110 4.2 11.1 1.0 O A:ALA111 4.2 14.6 1.0 C A:ALA111 4.2 11.9 1.0 O A:HOH781 4.3 39.8 1.0 C A:LYS109 4.5 11.7 1.0 CA A:GLU110 4.5 10.4 0.5 N A:ALA111 4.5 9.8 1.0 O A:HOH544 4.5 21.3 1.0 CA A:GLU110 4.6 10.3 0.5 MG A:MG303 4.9 7.6 1.0 N A:GLU110 5.0 10.1 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:Cl309 b:24.0 occ:1.00 CL1 A:Y06309 0.0 24.0 1.0 CAG A:Y06309 1.7 19.3 1.0 CAF A:Y06309 2.6 15.8 1.0 CAH A:Y06309 2.7 16.2 1.0 NE A:ARG60 3.5 13.7 1.0 CA A:ALA57 3.5 10.2 1.0 CZ A:ARG60 3.6 18.7 1.0 N A:ALA57 3.6 8.9 1.0 CD A:ARG60 3.6 13.4 1.0 NH1 A:ARG60 3.6 17.1 1.0 C A:ARG56 3.8 7.7 1.0 CAI A:Y06309 3.9 16.8 1.0 CAE A:Y06309 3.9 15.2 1.0 O A:ARG56 3.9 8.6 1.0 CB A:ARG56 4.0 7.6 1.0 CB A:ALA57 4.0 11.0 1.0 NH2 A:ARG60 4.2 17.0 1.0 CAJ A:Y06309 4.4 16.8 1.0 CG A:ARG60 4.4 10.6 1.0 O A:HOH622 4.4 29.9 1.0 O A:HOH481 4.5 18.9 1.0 CA A:ARG56 4.6 7.7 1.0 O A:GLY53 4.7 11.9 1.0 C A:ALA57 4.8 9.9 1.0 CB A:ARG60 5.0 10.4 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