Chlorine in PDB 3nux: CDK6 (Monomeric) in Complex with Inhibitor

All present enzymatic activity of CDK6 (Monomeric) in Complex with Inhibitor:
2.7.11.22;

The structure of CDK6 (Monomeric) in Complex with Inhibitor, PDB code: 3nux was solved by R.Chopra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.70
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	101.960, 101.960, 59.660, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the CDK6 (Monomeric) in Complex with Inhibitor (pdb code 3nux). 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 CDK6 (Monomeric) in Complex with Inhibitor, PDB code: 3nux:

Chlorine binding site 1 out of 1 in the CDK6 (Monomeric) in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK6 (Monomeric) in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl900 b:63.2 occ:1.00 CL1 A:3NV900 0.0 63.2 1.0 C11 A:3NV900 1.7 62.7 1.0 N5 A:3NV900 2.6 61.8 1.0 C10 A:3NV900 2.8 61.9 1.0 CD2 A:PHE98 3.3 49.1 1.0 C17 A:3NV900 3.4 58.5 1.0 C16 A:3NV900 3.5 62.0 1.0 O A:HOH322 3.6 53.9 1.0 CE2 A:PHE98 3.7 49.4 1.0 CG A:PHE98 3.8 50.9 1.0 N6 A:3NV900 3.8 62.1 1.0 C12 A:3NV900 3.9 61.7 1.0 CE A:LYS43 4.0 67.3 1.0 NZ A:LYS43 4.1 67.4 1.0 CB A:PHE98 4.1 53.3 1.0 CB A:ALA41 4.2 54.0 1.0 CG1 A:VAL27 4.5 76.4 1.0 CZ A:PHE98 4.5 51.0 1.0 CD1 A:PHE98 4.6 49.0 1.0 C18 A:3NV900 4.7 58.0 1.0 O A:ALA41 4.7 52.9 1.0 CD A:LYS43 4.7 66.5 1.0 N8 A:3NV900 4.8 64.3 1.0 CB A:LYS43 4.8 69.7 1.0 CE1 A:PHE98 4.9 49.5 1.0 CG2 A:VAL27 5.0 76.1 1.0

Y.S.Cho, M.Borland, C.Brain, C.H.Chen, H.Cheng, R.Chopra, K.Chung, J.Groarke, G.He, Y.Hou, S.Kim, S.Kovats, Y.Lu, M.O'reilly, J.Shen, T.Smith, G.Trakshel, M.Vogtle, M.Xu, M.Xu, M.J.Sung. 4-(Pyrazol-4-Yl)-Pyrimidines As Selective Inhibitors of Cyclin-Dependent Kinase 4/6. J.Med.Chem. V. 53 7938 2010.
ISSN: ISSN 0022-2623
PubMed: 21038853
DOI: 10.1021/JM100571N