Atomistry » Fluorine » PDB 4dbu-4e28 » 4dhp
Atomistry »
  Fluorine »
    PDB 4dbu-4e28 »
      4dhp »

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: Thu Aug 1 01:00:17 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy