Fluorine in PDB 2v22: 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:
2.7.1.37;

The structure of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors, PDB code: 2v22 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)	16.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.693, 113.571, 156.025, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 27.7

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

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors (pdb code 2v22). 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: 2v22:
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 B:F1433 b:46.0 occ:0.85 F1 B:C351433 0.0 46.0 0.8 C1 B:C351433 1.3 46.1 0.8 C2 B:C351433 2.3 34.4 0.8 C4 B:C351433 2.4 43.2 0.8 C20 B:C351433 3.3 27.7 0.8 CB B:LEU214 3.3 38.9 1.0 C3 B:C351433 3.6 50.3 0.8 CD2 B:LEU253 3.6 41.9 1.0 C5 B:C351433 3.7 27.9 0.8 CD1 B:LEU214 3.7 43.9 1.0 CA B:LEU214 3.8 40.4 1.0 N B:LEU214 3.9 42.1 1.0 C18 B:C351433 4.0 27.7 0.8 CG B:LEU253 4.0 35.8 1.0 O B:MET210 4.0 53.4 1.0 CG B:LEU214 4.1 39.0 1.0 C6 B:C351433 4.1 46.4 0.8 C19 B:C351433 4.2 38.4 0.8 CB B:GLN254 4.5 27.9 1.0 CB B:LEU253 4.5 34.7 1.0 CG2 B:ILE213 4.6 37.2 1.0 C B:ILE213 4.6 42.4 1.0 CA B:GLN254 4.7 37.1 1.0 CD2 B:LEU214 4.7 44.4 1.0 N B:GLN254 4.8 33.4 1.0 CB B:ILE213 4.8 44.7 1.0 C B:MET210 4.9 42.9 1.0 C B:LEU253 4.9 35.9 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 D:F1433 b:57.2 occ:1.00 F1 D:C351433 0.0 57.2 1.0 C1 D:C351433 1.3 47.0 1.0 C2 D:C351433 2.4 48.4 1.0 C4 D:C351433 2.4 43.2 1.0 C20 D:C351433 3.1 39.8 1.0 CB D:LEU214 3.1 34.5 1.0 CA D:LEU214 3.5 43.3 1.0 C3 D:C351433 3.6 52.1 1.0 N D:LEU214 3.6 48.1 1.0 C5 D:C351433 3.7 38.7 1.0 O D:MET210 3.7 45.2 1.0 CD1 D:LEU214 3.9 41.0 1.0 CD2 D:LEU253 3.9 36.6 1.0 CG D:LEU214 4.0 38.2 1.0 C18 D:C351433 4.1 46.7 1.0 C6 D:C351433 4.1 46.4 1.0 C19 D:C351433 4.2 52.6 1.0 CG D:LEU253 4.2 35.5 1.0 CG2 D:ILE213 4.4 35.0 1.0 C D:ILE213 4.4 50.3 1.0 CB D:ILE213 4.6 48.1 1.0 CD2 D:LEU214 4.7 29.6 1.0 C D:MET210 4.8 47.8 1.0 CB D:GLN254 4.8 37.7 1.0 CA D:GLN254 4.8 35.1 1.0 CB D:LEU253 4.9 26.9 1.0 N D:GLN254 4.9 38.1 1.0 C D:LEU214 5.0 41.7 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