Chlorine in PDB 3qwk: CDK2 in Complex with Inhibitor Kvr-1-150

All present enzymatic activity of CDK2 in Complex with Inhibitor Kvr-1-150:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Kvr-1-150, PDB code: 3qwk 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)	18.69 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.530, 71.620, 72.060, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 23.5

The binding sites of Chlorine atom in the CDK2 in Complex with Inhibitor Kvr-1-150 (pdb code 3qwk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CDK2 in Complex with Inhibitor Kvr-1-150, PDB code: 3qwk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CDK2 in Complex with Inhibitor Kvr-1-150


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-1-150 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl493 b:22.1 occ:1.00 CL21 A:X62493 0.0 22.1 1.0 C10 A:X62493 1.7 20.9 1.0 C09 A:X62493 2.7 19.8 1.0 C11 A:X62493 2.8 20.5 1.0 O20 A:X62493 2.8 25.7 1.0 N05 A:X62493 3.1 22.8 1.0 O A:HOH405 3.3 35.3 1.0 O A:HOH330 3.8 21.1 1.0 CG2 A:ILE10 4.0 52.0 1.0 C08 A:X62493 4.0 18.8 1.0 CG2 A:VAL18 4.0 31.6 1.0 C06 A:X62493 4.1 19.7 1.0 O A:ILE10 4.2 52.8 1.0 O A:HOH421 4.2 36.0 1.0 CG1 A:VAL18 4.2 31.5 1.0 CB A:VAL18 4.2 31.1 1.0 O A:GLU12 4.3 61.1 1.0 O19 A:X62493 4.3 23.8 1.0 C07 A:X62493 4.6 18.5 1.0 CB A:ILE10 4.6 51.2 1.0 C A:ILE10 4.8 52.6 1.0

Chlorine binding site 2 out of 2 in the CDK2 in Complex with Inhibitor Kvr-1-150


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CDK2 in Complex with Inhibitor Kvr-1-150 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl493 b:42.1 occ:1.00 CL22 A:X62493 0.0 42.1 1.0 C16 A:X62493 1.7 33.6 1.0 N03 A:X62493 2.6 31.7 1.0 N04 A:X62493 2.6 32.8 1.0 C15 A:X62493 3.9 28.6 1.0 C17 A:X62493 3.9 30.1 1.0 O A:HOH341 4.1 24.7 1.0 O A:HOH311 4.1 16.7 1.0 O A:HOH380 4.1 31.7 1.0 OE2 A:GLU8 4.3 50.4 1.0 OE1 A:GLU8 4.4 51.0 1.0 C14 A:X62493 4.5 26.9 1.0 CD A:GLU8 4.6 49.4 1.0 O A:HOH400 4.6 35.2 1.0 CG2 A:ILE10 4.6 52.0 1.0 O A:HIS84 4.6 16.2 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.