Fluorine in PDB 3rjc: CDK2 in Complex with Inhibitor L4-12

All present enzymatic activity of CDK2 in Complex with Inhibitor L4-12:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor L4-12, PDB code: 3rjc 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)	18.63 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.380, 71.550, 71.700, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 25

The binding sites of Fluorine atom in the CDK2 in Complex with Inhibitor L4-12 (pdb code 3rjc). 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 L4-12, PDB code: 3rjc:

Fluorine binding site 1 out of 1 in the CDK2 in Complex with Inhibitor L4-12


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 L4-12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F450 b:38.5 occ:1.00 F A:06Z450 0.0 38.5 1.0 C18 A:06Z450 1.4 36.4 1.0 C17 A:06Z450 2.4 34.6 1.0 C19 A:06Z450 2.4 36.4 1.0 O A:HOH357 3.4 41.6 1.0 O A:HIS84 3.4 25.5 1.0 C20 A:06Z450 3.7 36.4 1.0 C16 A:06Z450 3.7 33.7 1.0 O A:HOH330 3.8 24.5 1.0 C21 A:06Z450 4.2 34.4 1.0 C A:HIS84 4.5 24.4 1.0 O A:HOH400 4.5 36.9 1.0 CZ A:PHE82 4.6 24.1 1.0 CA A:GLN85 4.9 20.8 1.0 N15 A:06Z450 4.9 29.4 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