Fluorine in PDB 3ti1: CDK2 in Complex with Sunitinib

All present enzymatic activity of CDK2 in Complex with Sunitinib:
2.7.11.22;

The structure of CDK2 in Complex with Sunitinib, PDB code: 3ti1 was solved by R.Alam, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.78 / 1.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.560, 71.940, 72.460, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 26.2

The binding sites of Fluorine atom in the CDK2 in Complex with Sunitinib (pdb code 3ti1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the CDK2 in Complex with Sunitinib, PDB code: 3ti1:

Fluorine binding site 1 out of 1 in the CDK2 in Complex with Sunitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK2 in Complex with Sunitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:28.4 occ:1.00 F29 A:B49299 0.0 28.4 1.0 C15 A:B49299 1.3 30.8 1.0 C7 A:B49299 2.3 33.3 1.0 C5 A:B49299 2.4 28.6 1.0 CB A:ASP145 2.8 33.9 1.0 CA A:ASP145 3.0 31.9 1.0 CG A:ASP145 3.1 41.6 1.0 N A:ASP145 3.3 33.1 1.0 OD2 A:ASP145 3.4 41.6 1.0 C17 A:B49299 3.6 29.5 1.0 C6 A:B49299 3.6 25.3 1.0 OD1 A:ASP145 3.8 45.6 1.0 C16 A:B49299 4.1 26.9 1.0 C A:ALA144 4.3 28.1 1.0 CE2 A:PHE80 4.4 27.4 1.0 CG2 A:VAL18 4.5 42.5 1.0 CE A:LYS33 4.5 47.8 1.0 C A:ASP145 4.5 29.5 1.0 CB A:ALA144 4.5 23.2 1.0 CD2 A:PHE80 4.6 23.4 1.0 CZ A:PHE80 4.7 26.6 1.0 CD A:LYS33 4.8 43.1 1.0 C20 A:B49299 4.9 27.8 1.0 CA A:ALA144 5.0 26.1 1.0

M.P.Martin, R.Alam, S.Betzi, D.J.Ingles, J.Y.Zhu, E.Schonbrunn. A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem V. 13 2128 2012.
ISSN: ISSN 1439-4227
PubMed: 22893598
DOI: 10.1002/CBIC.201200316