Chlorine in PDB 3qqh: CDK2 in Complex with Inhibitor L2-2

All present enzymatic activity of CDK2 in Complex with Inhibitor L2-2:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor L2-2, PDB code: 3qqh 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)	19.77 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.430, 70.900, 71.470, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.2

The binding sites of Chlorine atom in the CDK2 in Complex with Inhibitor L2-2 (pdb code 3qqh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the CDK2 in Complex with Inhibitor L2-2, PDB code: 3qqh:

Chlorine binding site 1 out of 1 in the CDK2 in Complex with Inhibitor L2-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK2 in Complex with Inhibitor L2-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:25.8 occ:1.00 CL22 A:X0A303 0.0 25.8 1.0 C06 A:X0A303 1.7 24.7 1.0 C07 A:X0A303 2.7 24.6 1.0 C11 A:X0A303 2.7 24.6 1.0 OD2 A:ASP145 3.3 31.8 1.0 OD1 A:ASP145 3.7 32.0 1.0 O A:HOH458 3.7 46.7 1.0 O A:HOH360 3.7 28.3 1.0 CG A:ASP145 3.7 28.7 1.0 CB A:ALA144 3.9 15.3 1.0 CE2 A:PHE80 4.0 17.1 1.0 CD2 A:PHE80 4.0 17.2 1.0 CG2 A:VAL18 4.0 22.9 1.0 C08 A:X0A303 4.0 24.2 1.0 C10 A:X0A303 4.1 25.2 1.0 CG1 A:VAL18 4.5 22.4 1.0 CZ A:PHE80 4.5 18.0 1.0 CG A:PHE80 4.6 15.9 1.0 C09 A:X0A303 4.6 24.6 1.0 CD A:LYS33 4.7 25.2 1.0 CB A:VAL18 4.9 22.6 1.0 CD1 A:LEU134 4.9 21.0 1.0 CB A:ASP145 4.9 25.7 1.0 N A:ASP145 5.0 19.2 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.