Fluorine in PDB 2uue: Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors

All present enzymatic activity of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors:
2.7.11.1;

The structure of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors, PDB code: 2uue was solved by M.J.Andrews, G.Kontopidis, C.Mcinnes, A.Plater, L.Innes, A.Cowan, P.Jewsbury, P.M.Fischer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.29 / 2.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.563, 113.800, 155.031, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.4

The structure of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors (pdb code 2uue). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors, PDB code: 2uue:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ E:F4 b:47.5 occ:1.00 F E:PFF4 0.0 47.5 1.0 CZ E:PFF4 1.3 49.8 1.0 CE2 E:PFF4 2.3 47.2 1.0 CE1 E:PFF4 2.3 44.2 1.0 CD1 E:LEU2 3.1 45.0 1.0 CB B:LEU214 3.3 36.3 1.0 CD2 E:PFF4 3.6 50.9 1.0 CD1 B:LEU214 3.6 35.9 1.0 CD1 E:PFF4 3.6 43.1 1.0 CA B:LEU214 3.7 37.8 1.0 CB E:LEU2 3.9 51.8 1.0 N B:LEU214 3.9 39.1 1.0 CD2 B:LEU253 4.0 44.0 1.0 CG B:LEU214 4.1 37.3 1.0 CG B:LEU253 4.1 40.8 1.0 CG E:PFF4 4.1 49.9 1.0 CG E:LEU2 4.2 47.0 1.0 O B:MET210 4.2 40.8 1.0 CB B:GLN254 4.2 36.8 1.0 N B:GLN254 4.4 37.7 1.0 CA B:GLN254 4.4 34.0 1.0 CB B:LEU253 4.6 40.0 1.0 CD2 B:LEU214 4.7 35.1 1.0 C B:ILE213 4.7 40.9 1.0 CG2 B:ILE213 4.8 46.7 1.0 C B:LEU253 4.8 38.9 1.0 O B:HOH2024 5.0 38.3 1.0 CB B:ILE213 5.0 41.7 1.0 CG B:GLN254 5.0 34.0 1.0

Fluorine binding site 2 out of 2 in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ F:F4 b:50.0 occ:1.00 F F:PFF4 0.0 50.0 1.0 CZ F:PFF4 1.4 47.2 1.0 CE1 F:PFF4 2.4 44.6 1.0 CE2 F:PFF4 2.4 44.8 1.0 CD1 F:LEU2 3.2 47.6 1.0 CB D:LEU214 3.4 40.4 1.0 CD1 D:LEU214 3.5 42.7 1.0 CD2 F:PFF4 3.6 50.0 1.0 CD1 F:PFF4 3.7 38.1 1.0 CA D:LEU214 3.7 38.8 1.0 CD2 D:LEU253 3.9 43.0 1.0 CG D:LEU214 4.0 40.1 1.0 O D:MET210 4.0 38.6 1.0 CB F:LEU2 4.0 45.9 1.0 N D:LEU214 4.0 41.0 1.0 CG D:LEU253 4.1 47.9 1.0 CG F:PFF4 4.2 42.4 1.0 CG F:LEU2 4.2 48.5 1.0 N D:GLN254 4.4 39.7 1.0 CB D:GLN254 4.4 37.5 1.0 CD2 D:LEU214 4.5 35.8 1.0 CA D:GLN254 4.5 38.7 1.0 CB D:LEU253 4.5 40.1 1.0 CG2 D:ILE213 4.6 40.0 1.0 C D:LEU253 4.7 43.4 1.0 C D:ILE213 4.8 39.2 1.0 O D:HOH2028 4.9 43.1 1.0 C D:MET210 5.0 35.4 1.0

M.J.Andrews, G.Kontopidis, C.Mcinnes, A.Plater, L.Innes, A.Cowan, P.Jewsbury, P.M.Fischer. Replace: A Strategy For Iterative Design of Cyclin- Binding Groove Inhibitors Chembiochem V. 7 1909 2006.
ISSN: ISSN 1439-4227
PubMed: 17051658
DOI: 10.1002/CBIC.200600189