Chlorine in PDB 3r1s: CDK2 in Complex with Inhibitor Kvr-1-127

All present enzymatic activity of CDK2 in Complex with Inhibitor Kvr-1-127:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Kvr-1-127, PDB code: 3r1s 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 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.540, 71.640, 72.590, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 22.4

The binding sites of Chlorine atom in the CDK2 in Complex with Inhibitor Kvr-1-127 (pdb code 3r1s). 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 Kvr-1-127, PDB code: 3r1s:

Chlorine binding site 1 out of 1 in the CDK2 in Complex with Inhibitor Kvr-1-127


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 Kvr-1-127 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl647 b:43.0 occ:1.00 CL21 A:X73647 0.0 43.0 1.0 C15 A:X73647 1.7 39.0 1.0 N03 A:X73647 2.7 37.8 1.0 C16 A:X73647 2.7 38.3 1.0 C14 A:X73647 3.9 35.2 1.0 C17 A:X73647 4.0 36.7 1.0 O A:HOH530 4.3 36.1 1.0 O A:HOH327 4.3 19.8 1.0 OE2 A:GLU8 4.3 61.0 1.0 O A:HOH320 4.4 17.2 1.0 C13 A:X73647 4.5 34.9 1.0 O A:HOH474 4.7 38.3 1.0 CD A:GLU8 4.8 61.1 1.0 O A:HOH545 4.8 32.4 1.0 O A:HIS84 4.9 16.3 1.0 OE1 A:GLU8 4.9 61.4 1.0 CG2 A:ILE10 5.0 60.4 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.