Fluorine 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:

Magnesium	(Mg)	3 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 4dhm:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine 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 Fluorine with other atoms in the F 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:F308 b:34.2 occ:0.95 FAM A:0KB308 0.0 34.2 0.9 CAK A:0KB308 1.4 33.0 0.9 FAN A:0KB308 2.1 34.4 0.9 FAL A:0KB308 2.2 34.1 0.9 CAG A:0KB308 2.3 28.0 0.9 CAH A:0KB308 2.8 27.2 0.9 CB A:ALA57 3.0 13.0 1.0 CA A:ALA57 3.3 11.6 1.0 CAF A:0KB308 3.5 26.7 0.9 O A:HOH489 3.8 24.1 1.0 N A:ALA57 4.0 10.6 1.0 CAI A:0KB308 4.1 26.4 0.9 O A:HOH769 4.4 46.2 1.0 C A:ALA57 4.6 11.4 1.0 CAE A:0KB308 4.6 23.3 0.9 O A:GLY53 4.7 13.1 1.0 C A:ARG56 4.8 8.9 1.0 CAJ A:0KB308 4.9 25.9 0.9 O A:HOH579 4.9 33.8 1.0 O A:ALA57 5.0 11.3 1.0 CD A:ARG60 5.0 14.0 1.0 NH1 A:ARG60 5.0 22.0 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F308 b:34.4 occ:0.95 FAN A:0KB308 0.0 34.4 0.9 CAK A:0KB308 1.4 33.0 0.9 FAM A:0KB308 2.1 34.2 0.9 CAG A:0KB308 2.3 28.0 0.9 FAL A:0KB308 2.3 34.1 0.9 CAF A:0KB308 2.7 26.7 0.9 O A:HOH579 3.2 33.8 1.0 NH1 A:ARG60 3.3 22.0 1.0 O A:HOH769 3.5 46.2 1.0 CAH A:0KB308 3.6 27.2 0.9 CAE A:0KB308 4.1 23.3 0.9 CZ A:ARG60 4.1 23.4 1.0 CD A:ARG60 4.1 14.0 1.0 O A:HOH489 4.3 24.1 1.0 NE A:ARG60 4.4 17.1 1.0 OAD A:0KB308 4.4 24.8 0.9 O A:HOH606 4.6 27.3 1.0 CAI A:0KB308 4.7 26.4 0.9 CAJ A:0KB308 4.9 25.9 0.9 CA A:ALA57 4.9 11.6 1.0 NAC A:0KB308 4.9 19.4 0.9

Fluorine 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 Fluorine with other atoms in the F 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:F308 b:34.1 occ:0.95 FAL A:0KB308 0.0 34.1 0.9 CAK A:0KB308 1.4 33.0 0.9 CAG A:0KB308 2.2 28.0 0.9 FAM A:0KB308 2.2 34.2 0.9 FAN A:0KB308 2.3 34.4 0.9 CAH A:0KB308 3.0 27.2 0.9 CD A:ARG60 3.2 14.0 1.0 CAF A:0KB308 3.2 26.7 0.9 NE A:ARG60 3.3 17.1 1.0 CA A:ALA57 3.3 11.6 1.0 N A:ALA57 3.4 10.6 1.0 CZ A:ARG60 3.4 23.4 1.0 NH1 A:ARG60 3.4 22.0 1.0 C A:ARG56 3.6 8.9 1.0 O A:ARG56 3.6 10.7 1.0 CB A:ALA57 4.0 13.0 1.0 CB A:ARG56 4.0 8.7 1.0 CG A:ARG60 4.0 12.8 1.0 CAI A:0KB308 4.2 26.4 0.9 O A:HOH489 4.2 24.1 1.0 NH2 A:ARG60 4.3 21.6 1.0 CAE A:0KB308 4.4 23.3 0.9 O A:HOH579 4.4 33.8 1.0 CA A:ARG56 4.5 9.3 1.0 C A:ALA57 4.5 11.4 1.0 CB A:ARG60 4.5 12.7 1.0 CAJ A:0KB308 4.8 25.9 0.9 O A:GLY53 4.8 13.1 1.0 O A:ALA57 4.8 11.3 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