Chlorine in PDB 4dhr: 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: 4dhr 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)	45.49 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.200, 112.340, 62.510, 90.00, 90.00, 90.00
R / Rfree (%)	12.6 / 15.8

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

Magnesium

(Mg)

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 4dhr). 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: 4dhr:
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:18.2 occ:1.00 O A:HOH401 3.0 24.2 1.0 NZ A:LYS9 3.1 13.4 1.0 CD A:LYS9 3.7 11.8 1.0 CE A:LYS9 3.7 12.1 1.0 CZ A:PHE25 4.2 12.7 1.0 CE2 A:PHE25 4.4 11.8 1.0 CE A:MET1 4.5 15.7 1.0 O A:HOH656 4.8 42.0 1.0 CG A:LYS9 4.9 12.1 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:54.2 occ:1.00 O A:LYS109 3.3 16.9 1.0 O A:HOH591 3.8 25.9 1.0 C A:GLU110 3.9 13.5 1.0 O A:GLU110 3.9 16.4 1.0 CA A:GLY112 4.0 16.6 1.0 N A:GLY112 4.1 16.0 1.0 C A:ALA111 4.1 14.0 1.0 CA A:GLU110 4.1 12.3 0.5 O A:HOH639 4.2 39.6 1.0 O A:HOH545 4.2 23.4 1.0 O A:ALA111 4.2 17.5 1.0 C A:LYS109 4.3 13.2 1.0 N A:ALA111 4.3 12.7 1.0 O A:HOH640 4.3 47.4 1.0 CA A:GLU110 4.3 13.5 0.5 N A:GLU110 4.7 11.9 1.0 MG A:MG304 4.8 13.1 1.0 CA A:ALA111 4.8 14.3 1.0 OE1 A:GLU110 4.9 15.9 0.5

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:37.0 occ:0.75 CL1 A:Y04309 0.0 37.0 0.8 CAR A:Y04309 1.7 23.6 0.8 CAJ A:Y04309 2.7 23.6 0.8 CAS A:Y04309 2.7 21.2 0.8 NAO A:Y04309 3.0 20.2 0.8 O A:HOH655 3.5 57.2 1.0 O A:HOH519 3.6 40.5 1.0 OAD A:Y04309 3.6 16.8 0.8 O A:HOH620 3.7 36.0 1.0 CAQ A:Y04309 3.9 22.4 0.8 CAF A:Y04309 3.9 21.6 0.8 CAK A:Y04309 4.0 22.6 0.8 O A:HOH414 4.0 23.1 1.0 O A:HOH527 4.3 30.4 0.5 NH1 A:ARG56 4.4 14.7 1.0 OAA A:Y04309 4.4 26.9 0.8 CAG A:Y04309 4.4 23.9 0.8 CAN A:Y04309 4.9 22.9 0.8 CE A:LYS49 4.9 26.0 0.5 NZ A:LYS49 4.9 25.0 0.5 CA A:GLY53 4.9 14.4 1.0 OAP A:Y04309 5.0 24.2 0.8

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