Chlorine in PDB 4dhp: 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: 4dhp 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)	19.53 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.250, 112.230, 62.420, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 19.6

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

Fluorine	(F)	6 atoms
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 4dhp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 4dhp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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:53.1 occ:1.00 O A:LYS109 3.5 12.0 1.0 O A:HOH621 3.6 27.4 1.0 O A:GLU110 4.0 11.8 1.0 O A:HOH650 4.0 34.6 1.0 CA A:GLY112 4.0 13.5 1.0 C A:GLU110 4.0 10.6 1.0 N A:GLY112 4.1 12.4 1.0 O A:HOH561 4.2 19.8 1.0 C A:ALA111 4.2 12.0 1.0 O A:ALA111 4.2 14.3 1.0 CA A:GLU110 4.4 9.7 0.5 O A:HOH710 4.4 43.7 1.0 N A:ALA111 4.5 9.8 1.0 O A:HOH654 4.5 30.4 1.0 CA A:GLU110 4.5 10.3 0.5 C A:LYS109 4.6 10.6 1.0 CA A:ALA111 4.9 10.9 1.0 OE1 A:GLU110 5.0 8.7 0.5 N A:GLU110 5.0 9.3 1.0

Chlorine binding site 2 out of 4 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:18.1 occ:1.00 O A:HOH665 3.0 19.4 1.0 NZ A:LYS9 3.1 7.9 1.0 CD A:LYS9 3.7 6.4 1.0 CE A:LYS9 3.7 6.3 1.0 CZ A:PHE25 4.4 8.5 1.0 CE A:MET1 4.5 13.4 1.0 CE2 A:PHE25 4.6 7.9 1.0 CG A:LYS9 4.9 5.6 1.0 O A:HOH662 5.0 35.3 1.0

Chlorine binding site 3 out of 4 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:24.3 occ:0.50 CL1 A:Y07309 0.0 24.3 0.5 CAU A:Y07309 1.0 23.6 0.5 CAQ A:Y07309 1.5 25.8 0.5 CAT A:Y07309 1.7 23.4 0.5 CAP A:Y07309 1.9 21.6 0.5 CAW A:Y07309 2.4 27.6 0.5 CAR A:Y07309 2.5 24.5 0.5 FAZ A:Y07309 2.6 30.3 0.5 CAS A:Y07309 2.7 23.1 0.5 CAP A:Y07309 2.7 23.4 0.5 FAX A:Y07309 2.8 28.0 0.5 CAT A:Y07309 2.8 22.6 0.5 NAN A:Y07309 2.8 17.2 0.5 CAS A:Y07309 3.0 24.4 0.5 NAN A:Y07309 3.1 22.8 0.5 NH1 A:ARG60 3.4 23.5 1.0 CZ A:ARG60 3.6 24.4 1.0 CAM A:Y07309 3.6 16.7 0.5 FAY A:Y07309 3.6 29.2 0.5 O A:HOH579 3.6 26.3 1.0 CAM A:Y07309 3.6 21.3 0.5 NH2 A:ARG60 3.7 23.4 1.0 OAO A:Y07309 3.7 16.0 0.5 CZ A:ARG56 3.7 10.7 1.0 NH1 A:ARG56 3.8 9.4 1.0 OAO A:Y07309 3.8 20.9 0.5 NH2 A:ARG56 3.8 11.9 1.0 CAR A:Y07309 4.0 25.2 0.5 CAU A:Y07309 4.0 25.1 0.5 NE A:ARG56 4.3 9.7 1.0 NE A:ARG60 4.3 19.4 1.0 CL1 A:Y07309 4.4 25.8 0.5 O A:HOH727 4.5 49.3 1.0 CAQ A:Y07309 4.5 26.8 0.5 CB A:ARG56 4.6 8.3 1.0 O A:HOH726 4.7 44.0 1.0 CAL A:Y07309 4.8 20.3 0.5 OAH A:Y07309 4.9 12.9 1.0 O A:HOH559 4.9 25.3 1.0 CAL A:Y07309 4.9 16.8 0.5 OAK A:Y07309 4.9 17.3 0.5 OAK A:Y07309 4.9 15.6 0.5 CD A:ARG56 4.9 10.7 1.0 CD A:ARG60 5.0 16.2 1.0

Chlorine binding site 4 out of 4 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 4 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:25.8 occ:0.50 CL1 A:Y07309 0.0 25.8 0.5 CAU A:Y07309 0.7 25.1 0.5 CAT A:Y07309 1.7 22.6 0.5 CAP A:Y07309 1.7 23.4 0.5 CAQ A:Y07309 1.9 26.8 0.5 NAN A:Y07309 2.4 22.8 0.5 CAS A:Y07309 2.7 24.4 0.5 CAW A:Y07309 2.7 29.6 0.5 CAP A:Y07309 2.8 21.6 0.5 FAZ A:Y07309 2.8 30.1 0.5 CAT A:Y07309 2.9 23.4 0.5 CAR A:Y07309 3.0 25.2 0.5 FAX A:Y07309 3.0 29.9 0.5 NAN A:Y07309 3.1 17.2 0.5 CAM A:Y07309 3.3 21.3 0.5 CAS A:Y07309 3.4 23.1 0.5 O A:HOH629 3.4 18.8 1.0 O A:HOH488 3.4 23.4 1.0 OAH A:Y07309 3.4 12.9 1.0 OAO A:Y07309 3.7 20.9 0.5 O A:HOH447 3.7 16.1 1.0 FAY A:Y07309 3.9 31.0 0.5 CAR A:Y07309 4.0 24.5 0.5 O A:HOH780 4.0 41.4 1.0 CAU A:Y07309 4.0 23.6 0.5 CAM A:Y07309 4.1 16.7 0.5 NH1 A:ARG56 4.2 9.4 1.0 CE A:LYS49 4.4 16.0 0.5 CL1 A:Y07309 4.4 24.3 0.5 CAL A:Y07309 4.4 20.3 0.5 NZ A:LYS49 4.5 17.7 0.5 CAQ A:Y07309 4.5 25.8 0.5 O A:HOH727 4.6 49.3 1.0 OAO A:Y07309 4.7 16.0 0.5 OAK A:Y07309 4.8 17.3 0.5 OAK A:Y07309 4.8 15.6 0.5 PAG A:Y07309 4.9 12.0 1.0 CAL A:Y07309 5.0 16.8 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