Chlorine in PDB 3r1q: CDK2 in Complex with Inhibitor Kvr-1-102

All present enzymatic activity of CDK2 in Complex with Inhibitor Kvr-1-102:
2.7.11.22;

The structure of CDK2 in Complex with Inhibitor Kvr-1-102, PDB code: 3r1q 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 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.640, 71.540, 72.670, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 23.7

The binding sites of Chlorine atom in the CDK2 in Complex with Inhibitor Kvr-1-102 (pdb code 3r1q). 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-1-102, PDB code: 3r1q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CDK2 in Complex with Inhibitor Kvr-1-102


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-1-102 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl616 b:28.3 occ:1.00 CL21 A:X75616 0.0 28.3 1.0 C09 A:X75616 1.7 26.8 1.0 C08 A:X75616 2.7 26.4 1.0 C10 A:X75616 2.8 27.8 1.0 O20 A:X75616 2.9 34.3 1.0 N04 A:X75616 3.1 29.7 1.0 O A:HOH612 3.3 35.5 1.0 O A:HOH420 3.6 32.9 1.0 O A:HOH466 3.7 28.9 1.0 CG2 A:ILE10 4.0 52.6 1.0 CG2 A:VAL18 4.0 30.4 1.0 C07 A:X75616 4.0 24.3 1.0 C05 A:X75616 4.1 25.9 1.0 CB A:VAL18 4.2 30.5 1.0 O19 A:X75616 4.2 30.4 1.0 CG1 A:VAL18 4.2 30.5 1.0 O A:HOH368 4.3 39.5 1.0 O A:ILE10 4.5 52.9 1.0 CB A:ILE10 4.6 51.8 1.0 C06 A:X75616 4.6 24.8 1.0 C A:ILE10 4.8 52.9 1.0

Chlorine binding site 2 out of 2 in the CDK2 in Complex with Inhibitor Kvr-1-102


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-1-102 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl616 b:35.2 occ:1.00 CL22 A:X75616 0.0 35.2 1.0 C15 A:X75616 1.7 30.9 1.0 N03 A:X75616 2.7 29.8 1.0 C16 A:X75616 2.7 29.6 1.0 O A:HOH434 3.8 32.5 1.0 C14 A:X75616 3.9 27.9 1.0 C17 A:X75616 4.0 29.3 1.0 O A:HOH314 4.2 17.9 1.0 O A:HOH324 4.3 19.3 1.0 C13 A:X75616 4.5 27.8 1.0 CG2 A:ILE10 4.7 52.6 1.0 OE1 A:GLU8 4.7 54.5 1.0 O A:HOH360 4.8 36.8 1.0 O A:HOH603 4.9 33.7 1.0 O A:HIS84 4.9 15.8 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.