Fluorine in PDB 3lfq: Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor

All present enzymatic activity of Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor:
2.7.11.22;

The structure of Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor, PDB code: 3lfq was solved by M.K.Dreyer, K.U.Wendt, S.Schimanski-Breves, P.Loenze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.38 / 2.03
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.220, 72.740, 72.010, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.1

The binding sites of Fluorine atom in the Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor (pdb code 3lfq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor, PDB code: 3lfq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:32.3 occ:1.00 F16 A:A28299 0.0 32.3 1.0 C2 A:A28299 1.3 16.3 1.0 C3 A:A28299 2.4 18.9 1.0 C1 A:A28299 2.4 31.9 1.0 F17 A:A28299 2.7 22.5 1.0 C10 A:A28299 2.8 26.8 1.0 C11 A:A28299 2.9 23.7 1.0 O A:HOH592 3.4 17.8 1.0 C9 A:A28299 3.6 14.6 1.0 CB A:ALA144 3.6 13.1 1.0 C4 A:A28299 3.7 16.9 1.0 OD1 A:ASP145 3.7 19.4 1.0 C15 A:A28299 3.9 38.6 1.0 CD2 A:PHE80 4.0 17.4 1.0 CE2 A:PHE80 4.0 19.3 1.0 C12 A:A28299 4.0 21.2 1.0 C8 A:A28299 4.1 14.8 1.0 N A:ASP145 4.2 14.6 1.0 CG A:ASP145 4.4 19.9 1.0 CG A:PHE80 4.5 16.0 1.0 CZ A:PHE80 4.5 17.3 1.0 CA A:ALA144 4.6 12.5 1.0 C A:ALA144 4.7 16.0 1.0 N5 A:A28299 4.8 18.3 1.0 C14 A:A28299 4.8 26.6 1.0 CD1 A:PHE80 4.9 17.5 1.0 C13 A:A28299 4.9 19.9 1.0 CA A:ASP145 4.9 14.7 1.0 CE1 A:PHE80 4.9 18.3 1.0 CE A:LYS33 5.0 22.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of CDK2 with SAR60, An Aminoindazole Type Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:22.5 occ:1.00 F17 A:A28299 0.0 22.5 1.0 C3 A:A28299 1.3 18.9 1.0 C2 A:A28299 2.4 16.3 1.0 C9 A:A28299 2.4 14.6 1.0 F16 A:A28299 2.7 32.3 1.0 CB A:PHE80 3.0 14.8 1.0 N5 A:A28299 3.0 18.3 1.0 CG A:PHE80 3.1 16.0 1.0 CG1 A:VAL64 3.4 16.4 1.0 CD2 A:PHE80 3.4 17.4 1.0 O A:HOH592 3.5 17.8 1.0 C8 A:A28299 3.6 14.8 1.0 C1 A:A28299 3.7 31.9 1.0 O A:GLU81 3.8 15.2 1.0 CD1 A:PHE80 3.8 17.5 1.0 C4 A:A28299 4.1 16.9 1.0 N6 A:A28299 4.2 19.4 1.0 CB A:ALA31 4.2 16.5 1.0 CE2 A:PHE80 4.3 19.3 1.0 CB A:VAL64 4.4 16.2 1.0 CA A:PHE80 4.4 14.4 1.0 CD1 A:LEU134 4.5 15.1 1.0 C7 A:A28299 4.5 22.9 1.0 CB A:ALA144 4.6 13.1 1.0 CE1 A:PHE80 4.6 18.3 1.0 C A:PHE80 4.8 19.8 1.0 CZ A:PHE80 4.8 17.3 1.0 C10 A:A28299 4.8 26.8 1.0 CG2 A:VAL64 4.8 15.4 1.0 N A:GLU81 4.9 17.7 1.0 C A:GLU81 5.0 17.6 1.0

D.Lesuisse, G.Dutruc-Rosset, G.Tiraboschi, M.K.Dreyer, S.Maignan, A.Chevalier, F.Halley, P.Bertrand, M.C.Burgevin, D.Quarteronet, T.Rooney. Rational Design of Potent GSK3BETA Inhibitors with Selectivity For CDK1 and CDK2. Bioorg.Med.Chem.Lett. V. 20 1985 2010.
ISSN: ISSN 0960-894X
PubMed: 20167481
DOI: 10.1016/J.BMCL.2010.01.114