Chlorine in PDB 1ckp: Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B

All present enzymatic activity of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B:
2.7.1.37;

The structure of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B, PDB code: 1ckp was solved by N.S.Gray, A.M.W.H.Thunnissen, P.G.Schultz, S.H.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.00 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.550, 71.350, 72.000, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 26

The binding sites of Chlorine atom in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B (pdb code 1ckp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B, PDB code: 1ckp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl299 b:48.0 occ:0.65 CL1 A:PVB299 0.0 48.0 0.7 C5A A:PVB299 1.7 44.6 0.7 C3A A:PVB299 1.9 42.8 0.3 C4A A:PVB299 2.7 43.4 0.7 C6A A:PVB299 2.7 43.3 0.7 C2A A:PVB299 2.8 41.9 0.3 C4A A:PVB299 2.9 43.7 0.3 OD2 A:ASP86 3.1 32.1 1.0 CG A:ASP86 3.1 23.8 1.0 OD1 A:ASP86 3.3 31.7 1.0 N A:ASP86 3.5 25.2 1.0 CB A:ASP86 3.7 22.4 1.0 CD A:LYS89 3.9 43.9 1.0 C3A A:PVB299 4.0 43.4 0.7 C1A A:PVB299 4.0 41.0 0.7 C1A A:PVB299 4.1 40.8 0.3 C5A A:PVB299 4.1 43.9 0.3 CB A:LYS89 4.2 32.5 1.0 CA A:ASP86 4.2 22.1 1.0 C A:GLN85 4.3 25.2 1.0 CA A:GLN85 4.3 27.2 1.0 C2A A:PVB299 4.5 41.6 0.7 C6A A:PVB299 4.6 42.2 0.3 CG A:LYS89 4.7 40.8 1.0 CG A:GLN85 4.7 39.6 1.0 O A:HOH341 4.9 40.6 1.0

Chlorine binding site 2 out of 2 in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor Purvalanol B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl299 b:47.1 occ:0.35 CL1 A:PVB299 0.0 47.1 0.3 C5A A:PVB299 1.7 43.9 0.3 C3A A:PVB299 1.8 43.4 0.7 C6A A:PVB299 2.7 42.2 0.3 C4A A:PVB299 2.7 43.7 0.3 C2A A:PVB299 2.7 41.6 0.7 C4A A:PVB299 2.9 43.4 0.7 O A:HOH354 3.3 34.2 1.0 O A:HOH339 3.5 22.5 1.0 O A:HIS84 3.8 28.2 1.0 C1A A:PVB299 4.0 40.8 0.3 C3A A:PVB299 4.0 42.8 0.3 C1A A:PVB299 4.1 41.0 0.7 CD1 A:ILE10 4.1 40.7 1.0 C5A A:PVB299 4.1 44.6 0.7 CZ A:PHE82 4.5 14.2 1.0 C2A A:PVB299 4.5 41.9 0.3 O A:HOH341 4.6 40.6 1.0 C6A A:PVB299 4.6 43.3 0.7 OE2 A:GLU8 4.7 62.6 1.0 C A:HIS84 4.7 27.8 1.0 CE1 A:PHE82 5.0 15.3 1.0 CG2 A:ILE10 5.0 34.5 1.0

N.S.Gray, L.Wodicka, A.M.Thunnissen, T.C.Norman, S.Kwon, F.H.Espinoza, D.O.Morgan, G.Barnes, S.Leclerc, L.Meijer, S.H.Kim, D.J.Lockhart, P.G.Schultz. Exploiting Chemical Libraries, Structure, and Genomics in the Search For Kinase Inhibitors. Science V. 281 533 1998.
ISSN: ISSN 0036-8075
PubMed: 9677190
DOI: 10.1126/SCIENCE.281.5376.533