Chlorine in PDB 1h01: CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor

All present enzymatic activity of CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor:
2.7.11.22;

The structure of CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1h01 was solved by G.A.Breault, R.P.A.Ellston, S.Green, S.R.James, P.J.Jewsbury, C.J.Midgley, C.A.Minshull, R.A.Pauptit, J.A.Tucker, J.E.Pease, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.77 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.131, 70.698, 72.483, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor (pdb code 1h01). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1h01:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor


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 A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:20.4 occ:0.50 CL29 A:FAL301 0.0 20.4 0.5 CL29 A:FBL302 0.0 20.4 0.5 C9 A:FAL301 1.8 17.2 0.5 C9 A:FBL302 1.8 17.2 0.5 C10 A:FAL301 2.7 16.8 0.5 C10 A:FBL302 2.7 16.8 0.5 C8 A:FAL301 2.8 13.7 0.5 C8 A:FBL302 2.8 13.7 0.5 N7 A:FAL301 3.1 13.3 0.5 N7 A:FBL302 3.1 13.3 0.5 OD2 A:ASP145 3.2 14.6 1.0 O A:HOH2103 3.3 14.6 1.0 CG A:ASP145 3.3 15.0 1.0 OD1 A:ASP145 3.4 16.0 1.0 CB A:ALA144 3.7 7.1 1.0 CB A:ASN132 3.9 7.7 1.0 C11 A:FAL301 4.1 15.0 0.5 C11 A:FBL302 4.1 15.0 0.5 C13 A:FAL301 4.1 11.8 0.5 C13 A:FBL302 4.1 11.8 0.5 CB A:ASP145 4.3 13.1 1.0 CA A:ASN132 4.3 9.3 1.0 C4 A:FAL301 4.3 12.2 0.5 C4 A:FBL302 4.3 12.2 0.5 NZ A:KCX33 4.3 16.2 1.0 O1 A:GOL300 4.4 36.2 1.0 O A:HOH2105 4.4 13.9 1.0 O A:GLN131 4.5 12.5 1.0 C A:ALA144 4.5 10.1 1.0 C12 A:FAL301 4.6 15.2 0.5 C12 A:FBL302 4.6 15.2 0.5 N A:ASP145 4.6 11.1 1.0 CA A:ALA144 4.7 9.2 1.0 O A:ALA144 4.8 9.6 1.0 OQ1 A:KCX33 4.8 14.3 1.0 CX A:KCX33 5.0 16.5 1.0

Chlorine binding site 2 out of 4 in the CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor


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 A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.1 occ:0.50 CL30 A:FAL301 0.0 18.1 0.5 CL30 A:FBL302 0.0 18.1 0.5 C12 A:FAL301 1.7 15.2 0.5 C12 A:FBL302 1.7 15.2 0.5 C13 A:FAL301 2.7 11.8 0.5 C13 A:FBL302 2.7 11.8 0.5 C11 A:FAL301 2.8 15.0 0.5 C11 A:FBL302 2.8 15.0 0.5 CA A:GLY11 3.2 16.0 1.0 N A:GLY11 3.4 16.6 1.0 CG2 A:ILE10 3.4 24.3 0.5 C A:GLY11 3.5 15.2 1.0 CG2 A:ILE10 3.5 24.1 0.5 N A:GLU12 3.7 15.1 1.0 C A:ILE10 3.7 18.2 1.0 O A:HOH2008 3.8 16.4 1.0 O A:ILE10 3.8 18.4 1.0 C17 A:FAL301 4.0 14.4 0.5 C17 A:FBL302 4.0 14.4 0.5 C8 A:FAL301 4.0 13.7 0.5 C8 A:FBL302 4.0 13.7 0.5 C10 A:FAL301 4.1 16.8 0.5 C10 A:FBL302 4.1 16.8 0.5 O A:GLY11 4.1 14.7 1.0 CB A:VAL18 4.2 11.9 1.0 C22 A:FAL301 4.2 22.0 0.5 C22 A:FBL302 4.2 22.0 0.5 O A:HOH2242 4.2 17.2 1.0 CB A:ILE10 4.2 21.5 1.0 O A:HOH2060 4.3 13.1 1.0 C16 A:FAL301 4.4 13.1 0.5 C16 A:FBL302 4.4 13.1 0.5 CG2 A:VAL18 4.4 14.1 1.0 C A:GLU12 4.6 15.0 1.0 C9 A:FAL301 4.6 17.2 0.5 C9 A:FBL302 4.6 17.2 0.5 O A:GLU12 4.6 14.7 1.0 CA A:GLU12 4.6 15.3 1.0 CA A:ILE10 4.6 20.4 1.0 C18 A:FAL301 4.7 15.9 0.5 C18 A:FBL302 4.7 15.9 0.5 CG1 A:VAL18 4.8 12.8 1.0 O21 A:FAL301 4.9 18.4 0.5 O21 A:FBL302 4.9 18.4 0.5

Chlorine binding site 3 out of 4 in the CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:20.4 occ:0.50 CL29 A:FAL301 0.0 20.4 0.5 CL29 A:FBL302 0.0 20.4 0.5 C9 A:FAL301 1.8 17.2 0.5 C9 A:FBL302 1.8 17.2 0.5 C10 A:FAL301 2.7 16.8 0.5 C10 A:FBL302 2.7 16.8 0.5 C8 A:FAL301 2.8 13.7 0.5 C8 A:FBL302 2.8 13.7 0.5 N7 A:FAL301 3.1 13.3 0.5 N7 A:FBL302 3.1 13.3 0.5 OD2 A:ASP145 3.2 14.6 1.0 O A:HOH2103 3.3 14.6 1.0 CG A:ASP145 3.3 15.0 1.0 OD1 A:ASP145 3.4 16.0 1.0 CB A:ALA144 3.7 7.1 1.0 CB A:ASN132 3.9 7.7 1.0 C11 A:FAL301 4.1 15.0 0.5 C11 A:FBL302 4.1 15.0 0.5 C13 A:FAL301 4.1 11.8 0.5 C13 A:FBL302 4.1 11.8 0.5 CB A:ASP145 4.3 13.1 1.0 CA A:ASN132 4.3 9.3 1.0 C4 A:FAL301 4.3 12.2 0.5 C4 A:FBL302 4.3 12.2 0.5 NZ A:KCX33 4.3 16.2 1.0 O1 A:GOL300 4.4 36.2 1.0 O A:HOH2105 4.4 13.9 1.0 O A:GLN131 4.5 12.5 1.0 C A:ALA144 4.5 10.1 1.0 C12 A:FAL301 4.6 15.2 0.5 C12 A:FBL302 4.6 15.2 0.5 N A:ASP145 4.6 11.1 1.0 CA A:ALA144 4.7 9.2 1.0 O A:ALA144 4.8 9.6 1.0 OQ1 A:KCX33 4.8 14.3 1.0 CX A:KCX33 5.0 16.5 1.0

Chlorine binding site 4 out of 4 in the CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:18.1 occ:0.50 CL30 A:FAL301 0.0 18.1 0.5 CL30 A:FBL302 0.0 18.1 0.5 C12 A:FAL301 1.7 15.2 0.5 C12 A:FBL302 1.7 15.2 0.5 C13 A:FAL301 2.7 11.8 0.5 C13 A:FBL302 2.7 11.8 0.5 C11 A:FAL301 2.8 15.0 0.5 C11 A:FBL302 2.8 15.0 0.5 CA A:GLY11 3.2 16.0 1.0 N A:GLY11 3.4 16.6 1.0 CG2 A:ILE10 3.4 24.3 0.5 C A:GLY11 3.5 15.2 1.0 CG2 A:ILE10 3.5 24.1 0.5 N A:GLU12 3.7 15.1 1.0 C A:ILE10 3.7 18.2 1.0 O A:HOH2008 3.8 16.4 1.0 O A:ILE10 3.8 18.4 1.0 C17 A:FAL301 4.0 14.4 0.5 C17 A:FBL302 4.0 14.4 0.5 C8 A:FAL301 4.0 13.7 0.5 C8 A:FBL302 4.0 13.7 0.5 C10 A:FAL301 4.1 16.8 0.5 C10 A:FBL302 4.1 16.8 0.5 O A:GLY11 4.1 14.7 1.0 CB A:VAL18 4.2 11.9 1.0 C22 A:FAL301 4.2 22.0 0.5 C22 A:FBL302 4.2 22.0 0.5 O A:HOH2242 4.2 17.2 1.0 CB A:ILE10 4.2 21.5 1.0 O A:HOH2060 4.3 13.1 1.0 C16 A:FAL301 4.4 13.1 0.5 C16 A:FBL302 4.4 13.1 0.5 CG2 A:VAL18 4.4 14.1 1.0 C A:GLU12 4.6 15.0 1.0 C9 A:FAL301 4.6 17.2 0.5 C9 A:FBL302 4.6 17.2 0.5 O A:GLU12 4.6 14.7 1.0 CA A:GLU12 4.6 15.3 1.0 CA A:ILE10 4.6 20.4 1.0 C18 A:FAL301 4.7 15.9 0.5 C18 A:FBL302 4.7 15.9 0.5 CG1 A:VAL18 4.8 12.8 1.0 O21 A:FAL301 4.9 18.4 0.5 O21 A:FBL302 4.9 18.4 0.5

J.F.Beattie, G.A.Breault, R.P.A.Ellston, S.Green, P.J.Jewsbury, C.J.Midgley, R.T.Naven, C.A.Minshull, R.A.Pauptit, J.A.Tucker, J.E.Pease. Cyclin-Dependent Kinase 4 Inhibitors As A Treatment For Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines Bioorg.Med.Chem.Lett. V. 13 2955 2003.
ISSN: ISSN 0960-894X
PubMed: 12941311
DOI: 10.1016/S0960-894X(03)00202-6