Fluorine in PDB 3t0l: 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: 3t0l was solved by P.Thiel, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.62 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.440, 112.790, 62.650, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19

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

Magnesium	(Mg)	2 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 3t0l). 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: 3t0l:
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:F232 b:41.0 occ:0.90 FAE A:1CT232 0.0 41.0 0.9 CAX A:1CT232 1.3 35.9 0.9 FAF A:1CT232 2.1 40.2 0.9 FAG A:1CT232 2.2 39.6 0.9 CAV A:1CT232 2.4 28.4 0.9 CAN A:1CT232 2.7 25.4 0.9 CAT A:1CT232 3.7 25.0 0.9 O A:HOH493 3.8 36.6 0.5 O A:HOH512 3.9 42.5 1.0 CAJ A:1CT232 4.1 22.7 0.9 NAQ A:1CT232 4.3 22.3 0.9 O A:HOH345 4.5 23.6 1.0 CA A:GLY53 4.5 16.5 1.0 CAL A:1CT232 4.8 25.1 0.9 O A:HOH488 4.9 32.3 1.0 CAH A:1CT232 4.9 26.8 0.9 CAS A:1CT232 5.0 27.1 0.9

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:F232 b:40.2 occ:0.90 FAF A:1CT232 0.0 40.2 0.9 CAX A:1CT232 1.3 35.9 0.9 FAE A:1CT232 2.1 41.0 0.9 FAG A:1CT232 2.2 39.6 0.9 CAV A:1CT232 2.3 28.4 0.9 CAT A:1CT232 2.8 25.0 0.9 NAQ A:1CT232 2.9 22.3 0.9 CAS A:1CT232 3.2 27.1 0.9 CAN A:1CT232 3.4 25.4 0.9 OAA A:1CT232 3.4 29.1 0.9 O A:HOH521 3.8 48.5 1.0 O A:HOH524 3.9 44.8 1.0 O A:HOH442 4.1 34.7 1.0 CAP A:1CT232 4.1 27.9 0.9 CAL A:1CT232 4.2 25.1 0.9 OAC A:1CT232 4.5 18.6 0.9 CAJ A:1CT232 4.5 22.7 0.9 OAR A:1CT232 4.7 26.6 0.9 CAH A:1CT232 4.9 26.8 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:F232 b:39.6 occ:0.90 FAG A:1CT232 0.0 39.6 0.9 CAX A:1CT232 1.3 35.9 0.9 FAE A:1CT232 2.2 41.0 0.9 FAF A:1CT232 2.2 40.2 0.9 CAV A:1CT232 2.4 28.4 0.9 O A:HOH488 3.0 32.3 1.0 OAC A:1CT232 3.1 18.6 0.9 CAT A:1CT232 3.1 25.0 0.9 NAQ A:1CT232 3.2 22.3 0.9 O A:HOH442 3.3 34.7 1.0 CAN A:1CT232 3.4 25.4 0.9 O A:HOH345 3.6 23.6 1.0 NZ A:LYS49 4.0 26.9 0.5 CAS A:1CT232 4.1 27.1 0.9 CE A:LYS49 4.1 22.2 0.5 NH1 A:ARG56 4.1 15.4 1.0 O A:HOH521 4.4 48.5 1.0 CAL A:1CT232 4.4 25.1 0.9 CAJ A:1CT232 4.6 22.7 0.9 PAY A:1CT232 4.7 17.5 0.9 OAR A:1CT232 4.7 26.6 0.9 CAP A:1CT232 4.8 27.9 0.9 OAA A:1CT232 4.8 29.1 0.9 CG A:LYS49 4.8 16.9 0.5

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