Chlorine in PDB 4dhm: 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: 4dhm 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)	19.52 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.200, 112.280, 62.440, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 18.7

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)	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 4dhm). 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: 4dhm:
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:Cl304 b:55.4 occ:1.00 O A:LYS109 3.5 13.5 1.0 O A:HOH610 3.7 35.8 1.0 CA A:GLY112 3.9 15.8 1.0 O A:HOH616 3.9 41.8 1.0 O A:GLU110 4.0 13.1 1.0 O A:HOH739 4.0 52.5 1.0 N A:GLY112 4.0 14.6 1.0 C A:GLU110 4.0 10.8 1.0 C A:ALA111 4.1 12.7 1.0 O A:ALA111 4.2 16.7 1.0 O A:HOH530 4.2 23.4 1.0 N A:ALA111 4.4 9.0 1.0 CA A:GLU110 4.4 9.7 0.5 O A:HOH667 4.4 36.2 1.0 CA A:GLU110 4.5 10.4 0.5 C A:LYS109 4.5 12.2 1.0 MG A:MG302 4.7 8.2 1.0 CA A:ALA111 4.9 11.5 1.0 N A:GLU110 5.0 9.3 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:Cl305 b:58.1 occ:0.50 O A:HOH585 3.9 32.6 1.0 O A:HOH479 4.2 20.7 1.0 O A:HOH546 4.3 28.5 1.0 O A:HOH629 4.4 34.8 1.0 O A:HOH592 4.6 35.8 1.0 O A:HOH778 4.8 41.4 1.0 O A:HOH771 4.9 51.1 1.0 O A:HOH605 5.0 35.1 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:Cl306 b:19.9 occ:1.00 O A:HOH401 3.1 20.3 1.0 NZ A:LYS9 3.1 10.6 1.0 CD A:LYS9 3.7 8.2 1.0 CE A:LYS9 3.8 11.3 1.0 CZ A:PHE25 4.3 9.0 1.0 CE2 A:PHE25 4.5 8.1 1.0 CE A:MET1 4.5 16.5 1.0 O A:HOH682 4.9 41.8 1.0 CG A:LYS9 5.0 7.1 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