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Fluorine in PDB 4dhp: Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening

Protein crystallography data

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

Other elements in 4dhp:

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
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 4dhp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4dhp

Go back to Fluorine Binding Sites List in 4dhp
Fluorine binding site 1 out of 6 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:F309

b:31.0
occ:0.50
 FAY A:Y07309 0.0 31.0 0.5
CAW A:Y07309 1.3 29.6 0.5
FAZ A:Y07309 2.2 30.1 0.5
FAX A:Y07309 2.2 29.9 0.5
CAQ A:Y07309 2.4 26.8 0.5
O A:HOH634 2.6 46.5 1.0
CAR A:Y07309 2.8 25.2 0.5
O A:HOH779 3.6 44.2 1.0
CAU A:Y07309 3.7 25.1 0.5
CAS A:Y07309 3.7 24.4 0.5
CA A:GLY53 3.9 10.8 1.0
CL1 A:Y07309 3.9 25.8 0.5
O A:HOH679 4.1 34.3 1.0
C A:GLY53 4.1 11.4 1.0
CAS A:Y07309 4.2 23.1 0.5
CAT A:Y07309 4.3 22.6 0.5
OD1 A:ASN50 4.3 16.6 1.0
N A:GLY54 4.4 10.8 1.0
O A:LYS49 4.5 9.8 1.0
O A:ASN50 4.6 10.8 1.0
CAR A:Y07309 4.7 24.5 0.5
O A:GLY53 4.7 11.9 1.0
CA A:ASN50 4.7 10.0 1.0
CAP A:Y07309 4.8 23.4 0.5
O A:HOH447 4.9 16.1 1.0
N A:GLY53 4.9 8.6 1.0
CAT A:Y07309 5.0 23.4 0.5

Fluorine binding site 2 out of 6 in 4dhp

Go back to Fluorine Binding Sites List in 4dhp
Fluorine binding site 2 out of 6 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:F309

b:29.2
occ:0.50
 FAY A:Y07309 0.0 29.2 0.5
CAW A:Y07309 1.3 27.6 0.5
FAZ A:Y07309 2.1 30.3 0.5
FAX A:Y07309 2.2 28.0 0.5
CAQ A:Y07309 2.4 25.8 0.5
O A:HOH726 2.5 44.0 1.0
CAR A:Y07309 2.9 24.5 0.5
CA A:ALA57 3.3 10.8 1.0
CB A:ALA57 3.3 11.5 1.0
O A:HOH450 3.5 16.9 1.0
CAU A:Y07309 3.5 23.6 0.5
CL1 A:Y07309 3.6 24.3 0.5
CAS A:Y07309 3.7 23.1 0.5
N A:ALA57 4.0 9.3 1.0
CAT A:Y07309 4.0 23.4 0.5
O A:HOH725 4.1 39.8 1.0
CAS A:Y07309 4.2 24.4 0.5
CD A:ARG60 4.3 16.2 1.0
O A:HOH727 4.3 49.3 1.0
NH1 A:ARG60 4.4 23.5 1.0
C A:ALA57 4.5 11.0 1.0
C A:ARG56 4.6 8.7 1.0
CAP A:Y07309 4.6 21.6 0.5
CAR A:Y07309 4.7 25.2 0.5
O A:ARG56 4.7 9.9 1.0
O A:ALA57 4.7 11.1 1.0
NE A:ARG60 4.8 19.4 1.0
CZ A:ARG60 4.9 24.4 1.0
CAT A:Y07309 4.9 22.6 0.5

Fluorine binding site 3 out of 6 in 4dhp

Go back to Fluorine Binding Sites List in 4dhp
Fluorine binding site 3 out of 6 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:F309

b:30.1
occ:0.50
 FAZ A:Y07309 0.0 30.1 0.5
CAW A:Y07309 1.3 29.6 0.5
FAY A:Y07309 2.2 31.0 0.5
FAX A:Y07309 2.2 29.9 0.5
CAQ A:Y07309 2.3 26.8 0.5
CL1 A:Y07309 2.8 25.8 0.5
CAU A:Y07309 3.0 25.1 0.5
CAR A:Y07309 3.4 25.2 0.5
O A:LYS49 3.5 9.8 1.0
O A:HOH447 3.5 16.1 1.0
CG A:LYS49 3.7 13.5 0.5
CG A:LYS49 3.7 11.7 0.5
CE A:LYS49 3.8 16.0 0.5
CAS A:Y07309 3.9 24.4 0.5
CAT A:Y07309 3.9 22.6 0.5
CD A:LYS49 4.1 15.0 0.5
CA A:GLY53 4.1 10.8 1.0
O A:HOH629 4.1 18.8 1.0
C A:LYS49 4.2 9.2 1.0
CAP A:Y07309 4.3 23.4 0.5
O A:HOH634 4.3 46.5 1.0
CA A:ASN50 4.4 10.0 1.0
CD A:LYS49 4.5 15.1 0.5
CAS A:Y07309 4.5 23.1 0.5
OD1 A:ASN50 4.6 16.6 1.0
N A:ASN50 4.6 8.7 1.0
NZ A:LYS49 4.7 17.7 0.5
N A:GLY53 4.8 8.6 1.0
CB A:LYS49 4.9 9.1 0.5
CAT A:Y07309 4.9 23.4 0.5
CG A:ASN50 4.9 15.3 1.0
CB A:LYS49 4.9 9.2 0.5

Fluorine binding site 4 out of 6 in 4dhp

Go back to Fluorine Binding Sites List in 4dhp
Fluorine binding site 4 out of 6 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 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:F309

b:30.3
occ:0.50
 FAZ A:Y07309 0.0 30.3 0.5
CAW A:Y07309 1.3 27.6 0.5
FAY A:Y07309 2.1 29.2 0.5
FAX A:Y07309 2.2 28.0 0.5
CAQ A:Y07309 2.3 25.8 0.5
NH1 A:ARG60 2.4 23.5 1.0
CL1 A:Y07309 2.6 24.3 0.5
CAU A:Y07309 2.6 23.6 0.5
O A:HOH725 3.0 39.8 1.0
CZ A:ARG60 3.1 24.4 1.0
CD A:ARG60 3.4 16.2 1.0
NE A:ARG60 3.5 19.4 1.0
CAR A:Y07309 3.6 24.5 0.5
CAT A:Y07309 3.8 23.4 0.5
O A:HOH726 3.9 44.0 1.0
O A:HOH579 4.0 26.3 1.0
CAP A:Y07309 4.0 21.6 0.5
NH2 A:ARG60 4.1 23.4 1.0
CAS A:Y07309 4.2 23.1 0.5
OAO A:Y07309 4.3 16.0 0.5
O A:HOH727 4.6 49.3 1.0
CAS A:Y07309 4.7 24.4 0.5
O A:HOH450 4.7 16.9 1.0
CG A:ARG60 4.7 14.2 1.0
NAN A:Y07309 4.8 17.2 0.5
CAT A:Y07309 4.9 22.6 0.5
OAO A:Y07309 4.9 20.9 0.5
CAP A:Y07309 4.9 23.4 0.5
CAM A:Y07309 4.9 16.7 0.5
CA A:ALA57 4.9 10.8 1.0

Fluorine binding site 5 out of 6 in 4dhp

Go back to Fluorine Binding Sites List in 4dhp
Fluorine binding site 5 out of 6 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 5 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:F309

b:29.9
occ:0.50
 FAX A:Y07309 0.0 29.9 0.5
CAW A:Y07309 1.3 29.6 0.5
FAZ A:Y07309 2.2 30.1 0.5
FAY A:Y07309 2.2 31.0 0.5
CAQ A:Y07309 2.3 26.8 0.5
CAU A:Y07309 2.9 25.1 0.5
CL1 A:Y07309 3.0 25.8 0.5
CAR A:Y07309 3.5 25.2 0.5
CAT A:Y07309 3.9 22.6 0.5
CAS A:Y07309 3.9 24.4 0.5
O A:HOH779 3.9 44.2 1.0
CAP A:Y07309 4.2 23.4 0.5
CAS A:Y07309 4.6 23.1 0.5
O A:HOH634 4.7 46.5 1.0
CE A:LYS49 4.7 16.0 0.5
O A:HOH727 4.8 49.3 1.0
CAT A:Y07309 4.9 23.4 0.5

Fluorine binding site 6 out of 6 in 4dhp

Go back to Fluorine Binding Sites List in 4dhp
Fluorine binding site 6 out of 6 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 6 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:F309

b:28.0
occ:0.50
 FAX A:Y07309 0.0 28.0 0.5
CAW A:Y07309 1.3 27.6 0.5
FAZ A:Y07309 2.2 30.3 0.5
FAY A:Y07309 2.2 29.2 0.5
CAQ A:Y07309 2.3 25.8 0.5
CL1 A:Y07309 2.8 24.3 0.5
CAR A:Y07309 3.0 24.5 0.5
NE A:ARG60 3.1 19.4 1.0
CD A:ARG60 3.1 16.2 1.0
N A:ALA57 3.2 9.3 1.0
C A:ARG56 3.3 8.7 1.0
CAU A:Y07309 3.3 23.6 0.5
CZ A:ARG60 3.3 24.4 1.0
O A:ARG56 3.3 9.9 1.0
CA A:ALA57 3.4 10.8 1.0
NH1 A:ARG60 3.4 23.5 1.0
CAS A:Y07309 3.6 23.1 0.5
CB A:ARG56 3.6 8.3 1.0
CAT A:Y07309 3.7 23.4 0.5
CG A:ARG60 3.9 14.2 1.0
NH2 A:ARG60 4.1 23.4 1.0
CA A:ARG56 4.1 8.7 1.0
CB A:ALA57 4.1 11.5 1.0
CAS A:Y07309 4.3 24.4 0.5
CB A:ARG60 4.5 12.5 1.0
O A:HOH726 4.5 44.0 1.0
CAP A:Y07309 4.5 21.6 0.5
O A:HOH450 4.5 16.9 1.0
C A:ALA57 4.6 11.0 1.0
O A:HOH725 4.6 39.8 1.0
O A:GLY53 4.7 11.9 1.0
O A:HOH492 4.7 23.5 1.0
O A:ALA57 4.9 11.1 1.0
CAR A:Y07309 4.9 25.2 0.5
CAT A:Y07309 4.9 22.6 0.5
CG A:ARG56 4.9 8.3 1.0
NE A:ARG56 5.0 9.7 1.0

Reference:

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
Page generated: Mon Jul 14 21:11:02 2025

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