Fluorine in PDB 2whb: Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design

All present enzymatic activity of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design:
2.7.1.37;

The structure of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design, PDB code: 2whb was solved by G.Kontopidis, M.J.Andrews, C.Mcinnes, A.Plater, L.Innes, S.Renachowski, A.Cowan, P.M.Fischer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.423, 114.924, 154.468, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 26.4

The binding sites of Fluorine atom in the Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design (pdb code 2whb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design, PDB code: 2whb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design within 5.0Å range: probe atom residue distance (Å) B Occ E:F4 b:61.9 occ:1.00 F E:PFF4 0.0 61.9 1.0 CZ E:PFF4 1.3 58.0 1.0 CE2 E:PFF4 2.3 63.7 1.0 CE1 E:PFF4 2.4 55.0 1.0 CB B:LEU214 3.2 36.4 1.0 CD2 B:LEU253 3.4 31.7 1.0 CD1 B:LEU214 3.4 40.4 1.0 CG B:LEU253 3.5 34.1 1.0 CD2 E:PFF4 3.6 60.2 1.0 CD1 E:PFF4 3.7 57.0 1.0 CA B:LEU214 3.7 38.1 1.0 CG B:LEU214 3.8 35.8 1.0 CD2 E:L3O3 3.9 41.6 1.0 O B:MET210 3.9 43.5 1.0 CG E:PFF4 4.1 59.1 1.0 N B:LEU214 4.1 41.0 1.0 CB B:LEU253 4.1 35.0 1.0 CD2 B:LEU214 4.2 34.7 1.0 N B:GLN254 4.2 38.2 1.0 CA B:GLN254 4.3 39.1 1.0 C B:LEU253 4.5 37.9 1.0 CB B:GLN254 4.7 37.5 1.0 C B:MET210 4.8 42.8 1.0 CD1 B:LEU253 4.8 23.5 1.0 O B:LEU253 4.8 37.5 1.0 CB E:L3O3 4.8 55.3 1.0 CG2 B:ILE213 4.9 31.0 1.0 CA B:LEU253 5.0 36.6 1.0 C B:ILE213 5.0 40.0 1.0 CG E:L3O3 5.0 43.7 1.0

Fluorine binding site 2 out of 2 in the Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design within 5.0Å range: probe atom residue distance (Å) B Occ F:F4 b:72.1 occ:1.00 F F:PFF4 0.0 72.1 1.0 CZ F:PFF4 1.3 63.4 1.0 CE2 F:PFF4 2.3 60.6 1.0 CE1 F:PFF4 2.4 61.1 1.0 CD2 F:L3O3 3.1 51.8 1.0 CD1 D:LEU214 3.3 41.1 1.0 CB D:LEU214 3.5 37.3 1.0 CD2 F:PFF4 3.6 60.3 1.0 CG D:LEU253 3.6 28.0 1.0 CD1 F:PFF4 3.6 61.5 1.0 CD2 D:LEU253 3.7 30.7 1.0 CG D:LEU214 3.8 35.7 1.0 N D:GLN254 3.9 35.4 1.0 CA D:LEU214 3.9 39.1 1.0 CA D:GLN254 3.9 36.0 1.0 CD2 D:LEU214 4.0 37.9 1.0 CG F:PFF4 4.0 61.1 1.0 C D:LEU253 4.1 34.6 1.0 CB D:GLN254 4.1 34.9 1.0 CB D:LEU253 4.1 31.9 1.0 CG D:GLN254 4.3 40.5 1.0 CG F:L3O3 4.4 49.3 1.0 O D:LEU253 4.4 37.9 1.0 N D:LEU214 4.4 39.6 1.0 O D:MET210 4.5 30.8 1.0 CB F:L3O3 4.5 57.0 1.0 CA D:LEU253 4.7 35.0 1.0 CD1 D:LEU253 4.8 22.8 1.0 O D:HOH2006 4.8 45.1 1.0

G.Kontopidis, M.J.Andrews, C.Mcinnes, A.Plater, L.Innes, S.Renachowski, A.Cowan, P.M.Fischer. Truncation and Optimisation of Peptide Inhibitors of Cyclin-Dependent Kinase 2-Cyclin A Through Structure-Guided Design. Chemmedchem V. 4 1120 2009.
ISSN: ESSN 1860-7187
PubMed: 19472269
DOI: 10.1002/CMDC.200900093