Fluorine in PDB 2fvd: Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor

All present enzymatic activity of Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor:
2.7.1.37;

The structure of Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor, PDB code: 2fvd was solved by R.L.Crowther, C.M.Lukacs, R.U.Kammlott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.79 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.506, 71.647, 71.692, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor (pdb code 2fvd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor, PDB code: 2fvd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:12.3 occ:1.00 F24 A:LIA299 0.0 12.3 1.0 C17 A:LIA299 1.3 10.8 1.0 C18 A:LIA299 2.4 11.9 1.0 C16 A:LIA299 2.4 10.0 1.0 F25 A:LIA299 2.7 13.5 1.0 C14 A:LIA299 2.8 8.9 1.0 O15 A:LIA299 3.0 8.8 1.0 CD2 A:PHE80 3.4 10.3 1.0 CG1 A:VAL18 3.6 15.9 1.0 C19 A:LIA299 3.7 11.3 1.0 CE2 A:PHE80 3.7 10.4 1.0 C21 A:LIA299 3.7 9.8 1.0 CB A:LYS33 3.7 16.9 1.0 C11 A:LIA299 3.8 9.0 1.0 O A:HOH390 4.0 26.8 1.0 O A:HOH389 4.1 22.6 1.0 C20 A:LIA299 4.2 10.6 1.0 CG2 A:VAL18 4.3 16.8 1.0 C10 A:LIA299 4.4 8.8 1.0 CA A:LYS33 4.4 17.3 1.0 N A:LYS33 4.4 16.7 1.0 CG A:PHE80 4.4 9.1 1.0 CG A:LYS33 4.4 18.1 1.0 CD A:LYS33 4.5 19.9 1.0 CB A:ALA31 4.6 11.8 1.0 CB A:VAL18 4.6 16.2 1.0 C A:LEU32 4.6 16.7 1.0 O A:LEU32 4.7 17.4 1.0 CB A:PHE80 4.8 9.2 1.0 O22 A:LIA299 4.9 9.1 1.0 C12 A:LIA299 4.9 8.5 1.0 CZ A:PHE80 4.9 10.3 1.0 O A:ALA31 5.0 12.3 1.0 C A:ALA31 5.0 12.4 1.0

Fluorine binding site 2 out of 2 in the Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cyclin Dependent Kinase 2 (CDK2) with Diaminopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:13.5 occ:1.00 F25 A:LIA299 0.0 13.5 1.0 C18 A:LIA299 1.3 11.9 1.0 C19 A:LIA299 2.4 11.3 1.0 C17 A:LIA299 2.4 10.8 1.0 F24 A:LIA299 2.7 12.3 1.0 CD A:LYS33 2.9 19.9 1.0 CG A:LYS33 3.0 18.1 1.0 CG2 A:VAL18 3.3 16.8 1.0 CE A:LYS33 3.3 20.8 1.0 CB A:LYS33 3.4 16.9 1.0 O A:HOH390 3.6 26.8 1.0 C20 A:LIA299 3.7 10.6 1.0 C16 A:LIA299 3.7 10.0 1.0 OD1 A:ASP145 4.0 13.7 1.0 NZ A:LYS33 4.0 21.6 1.0 C21 A:LIA299 4.2 9.8 1.0 CA A:LYS33 4.3 17.3 1.0 CG1 A:VAL18 4.4 15.9 1.0 CB A:VAL18 4.4 16.2 1.0 CG A:ASP145 4.6 14.9 1.0 C14 A:LIA299 4.9 8.9 1.0

X.J.Chu, W.Depinto, D.Bartkovitz, S.S.So, B.T.Vu, K.Packman, C.Lukacs, Q.Ding, N.Jiang, K.Wang, P.Goelzer, X.Yin, M.A.Smith, B.X.Higgins, Y.Chen, Q.Xiang, J.Moliterni, G.Kaplan, B.Graves, A.Lovey, N.Fotouhi. Discovery of [4-Amino-2-(1-Methanesulfonylpiperidin-4-Ylamino) Pyrimidin-5-Yl](2,3-Difluoro-6- Methoxyphenyl)Methanone (R547), A Potent and Selective Cyclin-Dependent Kinase Inhibitor with Significant in Vivo Antitumor Activity. J.Med.Chem. V. 49 6549 2006.
ISSN: ISSN 0022-2623
PubMed: 17064073
DOI: 10.1021/JM0606138