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Chlorine in PDB 4dht: 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: 4dht 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) 45.52 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.320, 112.340, 62.530, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 20.6

Other elements in 4dht:

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 Binding Sites:

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

Chlorine binding site 1 out of 2 in 4dht

Go back to Chlorine Binding Sites List in 4dht
Chlorine binding site 1 out of 2 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:Cl303

b:21.9
occ:1.00
NZ A:LYS9 3.0 17.7 1.0
O A:HOH401 3.0 24.7 1.0
CD A:LYS9 3.7 13.1 1.0
CE A:LYS9 3.8 15.0 1.0
CZ A:PHE25 4.3 14.5 1.0
CE2 A:PHE25 4.5 15.8 1.0
CE A:MET1 4.5 20.0 1.0
O A:HOH629 4.9 43.3 1.0
CG A:LYS9 4.9 9.7 1.0

Chlorine binding site 2 out of 2 in 4dht

Go back to Chlorine Binding Sites List in 4dht
Chlorine binding site 2 out of 2 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:Cl304

b:58.8
occ:1.00
O A:LYS109 3.4 19.0 1.0
O A:HOH596 3.8 39.3 1.0
O A:HOH621 3.9 50.8 1.0
CA A:GLY112 3.9 21.8 1.0
O A:GLU110 3.9 18.5 1.0
C A:GLU110 3.9 17.0 1.0
N A:GLY112 4.0 20.9 1.0
C A:ALA111 4.1 19.1 1.0
O A:ALA111 4.2 23.5 1.0
O A:HOH622 4.2 30.2 1.0
CA A:GLU110 4.3 16.5 0.5
N A:ALA111 4.3 15.5 1.0
CA A:GLU110 4.4 16.5 0.5
C A:LYS109 4.4 18.3 1.0
MG A:MG301 4.6 12.3 1.0
N A:GLU110 4.9 15.2 1.0
CA A:ALA111 4.9 17.0 1.0
OE1 A:GLU110 4.9 18.5 0.5

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: Sat Dec 12 10:32:12 2020

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