Fluorine in PDB 3r9d: CDK2 in Complex with Inhibitor Rc-2-135

All present enzymatic activity of CDK2 in Complex with Inhibitor Rc-2-135:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Rc-2-135, PDB code: 3r9d 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)	18.83 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.475, 71.690, 72.939, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 24.6

The binding sites of Fluorine atom in the CDK2 in Complex with Inhibitor Rc-2-135 (pdb code 3r9d). 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 Inhibitor Rc-2-135, PDB code: 3r9d:

Fluorine binding site 1 out of 1 in the CDK2 in Complex with Inhibitor Rc-2-135


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-2-135 within 5.0Å range: probe atom residue distance (Å) B Occ A:F590 b:36.5 occ:1.00 F25 A:X6B590 0.0 36.5 1.0 C20 A:X6B590 1.3 33.9 1.0 C21 A:X6B590 2.4 32.4 1.0 C19 A:X6B590 2.4 33.1 1.0 CD A:LYS33 3.0 41.7 1.0 CE2 A:PHE80 3.2 23.9 1.0 CZ A:PHE80 3.6 24.2 1.0 C18 A:X6B590 3.7 33.5 1.0 C16 A:X6B590 3.7 29.6 1.0 CE A:LYS33 3.8 43.7 1.0 O A:HOH354 3.9 29.7 1.0 CG A:LYS33 4.0 39.5 1.0 CB A:LYS33 4.0 36.8 1.0 CD2 A:PHE80 4.2 21.8 1.0 C17 A:X6B590 4.2 31.8 1.0 NZ A:LYS33 4.2 45.8 1.0 CA A:ASP145 4.3 33.2 1.0 N A:ASP145 4.5 28.1 1.0 CD1 A:LEU78 4.6 28.5 1.0 CE1 A:PHE80 4.8 24.9 1.0 CB A:ASP145 4.8 33.3 1.0 O22 A:X6B590 4.8 23.5 1.0 N03 A:X6B590 4.8 27.2 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