Fluorine in PDB 3r9o: CDK2 in Complex with Inhibitor Rc-2-143

All present enzymatic activity of CDK2 in Complex with Inhibitor Rc-2-143:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Rc-2-143, PDB code: 3r9o was solved by S.Betzi, R.Alam, H.Han, A.Becker, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.78 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.560, 71.760, 72.560, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 24.6

The binding sites of Fluorine atom in the CDK2 in Complex with Inhibitor Rc-2-143 (pdb code 3r9o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CDK2 in Complex with Inhibitor Rc-2-143, PDB code: 3r9o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the CDK2 in Complex with Inhibitor Rc-2-143


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 Inhibitor Rc-2-143 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:41.3 occ:1.00 F27 A:Z71401 0.0 41.3 1.0 C22 A:Z71401 1.3 40.4 1.0 C21 A:Z71401 2.4 40.1 1.0 C23 A:Z71401 2.4 38.4 1.0 CG A:ASP145 3.1 39.9 1.0 OD2 A:ASP145 3.2 40.4 1.0 CB A:ASP145 3.3 37.3 1.0 O A:GLU12 3.6 72.6 1.0 OD1 A:ASP145 3.6 40.4 1.0 CA A:GLY13 3.7 72.7 1.0 C26 A:Z71401 3.7 41.0 1.0 C24 A:Z71401 3.7 36.4 1.0 C25 A:Z71401 4.2 39.0 1.0 C A:GLU12 4.5 72.3 1.0 CA A:ASP145 4.6 35.7 1.0 N A:GLY13 4.6 72.5 1.0 CE A:LYS33 4.7 44.4 1.0 N A:THR14 4.7 72.7 1.0 C A:GLY13 4.8 72.8 1.0 F28 A:Z71401 4.8 42.7 1.0 N20 A:Z71401 4.8 34.0 1.0 CB A:ASN132 4.9 24.1 1.0

Fluorine binding site 2 out of 2 in the CDK2 in Complex with Inhibitor Rc-2-143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CDK2 in Complex with Inhibitor Rc-2-143 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:42.7 occ:1.00 F28 A:Z71401 0.0 42.7 1.0 C26 A:Z71401 1.4 41.0 1.0 C25 A:Z71401 2.4 39.0 1.0 C21 A:Z71401 2.4 40.1 1.0 CE2 A:PHE80 3.3 23.4 1.0 CG A:LYS33 3.4 40.9 1.0 CZ A:PHE80 3.6 24.9 1.0 C22 A:Z71401 3.7 40.4 1.0 C24 A:Z71401 3.7 36.4 1.0 CD A:LYS33 3.8 42.3 1.0 CB A:LYS33 3.9 37.7 1.0 CE A:LYS33 3.9 44.4 1.0 O A:HOH337 4.0 27.5 1.0 C23 A:Z71401 4.2 38.4 1.0 CA A:ASP145 4.3 35.7 1.0 CD2 A:PHE80 4.3 22.9 1.0 OD1 A:ASP145 4.4 40.4 1.0 CD1 A:LEU78 4.5 28.7 1.0 N A:ASP145 4.6 30.2 1.0 CD1 A:LEU148 4.6 70.6 1.0 CB A:ASP145 4.6 37.3 1.0 CE1 A:PHE80 4.7 25.1 1.0 NZ A:LYS33 4.8 46.4 1.0 F27 A:Z71401 4.8 41.3 1.0 O9 A:Z71401 4.9 29.4 1.0 N20 A:Z71401 4.9 34.0 1.0 CG A:ASP145 5.0 39.9 1.0

E.Schonbrunn, S.Betzi, R.Alam, M.P.Martin, A.Becker, H.Han, R.Francis, R.Chakrasali, S.Jakkaraj, A.Kazi, S.M.Sebti, C.L.Cubitt, A.W.Gebhard, L.A.Hazlehurst, J.S.Tash, G.I.Georg. Development of Highly Potent and Selective Diaminothiazole Inhibitors of Cyclin-Dependent Kinases. J.Med.Chem. V. 56 3768 2013.
ISSN: ISSN 0022-2623
PubMed: 23600925
DOI: 10.1021/JM301234K