Fluorine in PDB 3qzg: CDK2 in Complex with Inhibitor Jws-6-76

All present enzymatic activity of CDK2 in Complex with Inhibitor Jws-6-76:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Jws-6-76, PDB code: 3qzg 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)	18.79 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.310, 71.600, 72.730, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 22.6

The binding sites of Fluorine atom in the CDK2 in Complex with Inhibitor Jws-6-76 (pdb code 3qzg). 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 Jws-6-76, PDB code: 3qzg:

Fluorine binding site 1 out of 1 in the CDK2 in Complex with Inhibitor Jws-6-76


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 Jws-6-76 within 5.0Å range: probe atom residue distance (Å) B Occ A:F471 b:25.8 occ:1.00 F8 A:X67471 0.0 25.8 1.0 C7 A:X67471 1.4 25.2 1.0 C9 A:X67471 2.4 24.6 1.0 C6 A:X67471 2.4 25.4 1.0 OD1 A:ASP145 3.2 34.9 1.0 C10 A:X67471 3.7 23.3 1.0 CB A:ALA144 3.7 18.7 1.0 C5 A:X67471 3.7 24.5 1.0 CD2 A:PHE80 4.1 20.6 1.0 CG A:ASP145 4.2 33.0 1.0 CE2 A:PHE80 4.2 21.9 1.0 O A:HOH444 4.2 38.3 1.0 C11 A:X67471 4.2 24.2 1.0 CG A:PHE80 4.5 19.4 1.0 OD2 A:ASP145 4.5 34.2 1.0 CZ A:PHE80 4.6 22.2 1.0 CG2 A:VAL18 4.7 37.1 1.0 CG1 A:VAL18 4.8 36.0 1.0 C4 A:X67471 4.9 27.6 1.0 CD1 A:PHE80 4.9 20.4 1.0 CA A:ALA144 4.9 18.9 1.0 N A:ASP145 4.9 23.8 1.0 CE1 A:PHE80 4.9 22.9 1.0 CD1 A:LEU134 4.9 20.6 1.0

E.Schonbrunn, A.Becker, S.Betzi, R.Alam, H.Han, F.Rawle, V.Katta, J.Jakkaraj, R.Chakrasali, S.Neelam, D.Hook, J.Tash, G.Georg. Structure-Guided Optimization of Novel CDK2 Inhibitors Discovered By High-Throughput Screening To Be Published.