Bromine in PDB 1h07: CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor

All present enzymatic activity of CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor:
2.7.1.37;

The structure of CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1h07 was solved by 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, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.35 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.323, 71.543, 72.550, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor (pdb code 1h07). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1h07:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:45.2 occ:0.50 BR A:MFP301 0.0 45.2 0.5 BR A:MFQ302 0.0 45.2 0.5 C9 A:MFP301 1.9 43.5 0.5 C9 A:MFQ302 1.9 43.5 0.5 C10 A:MFP301 2.8 44.1 0.5 C10 A:MFQ302 2.8 44.1 0.5 C8 A:MFP301 2.9 42.2 0.5 C8 A:MFQ302 2.9 42.2 0.5 CB A:ALA144 3.0 14.1 1.0 N7 A:MFP301 3.2 40.2 0.5 N7 A:MFQ302 3.2 40.2 0.5 CA A:ASN132 3.6 14.4 1.0 CB A:ASN132 3.8 15.8 1.0 C3 A:MFP301 3.8 37.6 0.5 C3 A:MFQ302 3.8 37.6 0.5 C16 A:MFP301 3.8 39.7 0.5 C16 A:MFQ302 3.8 39.7 0.5 CD2 A:LEU134 3.8 14.0 1.0 O A:GLN131 3.9 18.9 1.0 C17 A:MFP301 3.9 40.2 0.5 C17 A:MFQ302 3.9 40.2 0.5 CD1 A:LEU134 4.0 13.8 1.0 CG A:LEU134 4.0 14.4 1.0 OD2 A:ASP145 4.1 31.4 1.0 C A:ASN132 4.1 12.3 1.0 C11 A:MFP301 4.2 43.8 0.5 C11 A:MFQ302 4.2 43.8 0.5 O A:ASN132 4.2 11.8 1.0 C13 A:MFP301 4.2 43.9 0.5 C13 A:MFQ302 4.2 43.9 0.5 C4 A:MFP301 4.2 37.1 0.5 C4 A:MFQ302 4.2 37.1 0.5 CA A:ALA144 4.3 14.2 1.0 N18 A:MFP301 4.3 37.1 0.5 N18 A:MFQ302 4.3 37.1 0.5 CG A:ASP145 4.4 30.0 1.0 C A:ALA144 4.5 16.2 1.0 N2 A:MFP301 4.6 36.0 0.5 N2 A:MFQ302 4.6 36.0 0.5 N A:ASN132 4.6 13.1 1.0 C A:GLN131 4.7 17.4 1.0 C12 A:MFP301 4.7 43.5 0.5 C12 A:MFQ302 4.7 43.5 0.5 OD1 A:ASP145 4.7 28.7 1.0 O A:ALA144 4.8 14.0 1.0 N A:ASP145 4.9 18.1 1.0 O A:HOH2054 4.9 27.9 1.0 N A:LEU133 5.0 10.8 1.0

Bromine binding site 2 out of 2 in the CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of CDK2 in Complex with A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:45.2 occ:0.50 BR A:MFP301 0.0 45.2 0.5 BR A:MFQ302 0.0 45.2 0.5 C9 A:MFP301 1.9 43.5 0.5 C9 A:MFQ302 1.9 43.5 0.5 C10 A:MFP301 2.8 44.1 0.5 C10 A:MFQ302 2.8 44.1 0.5 C8 A:MFP301 2.9 42.2 0.5 C8 A:MFQ302 2.9 42.2 0.5 CB A:ALA144 3.0 14.1 1.0 N7 A:MFP301 3.2 40.2 0.5 N7 A:MFQ302 3.2 40.2 0.5 CA A:ASN132 3.6 14.4 1.0 CB A:ASN132 3.8 15.8 1.0 C3 A:MFP301 3.8 37.6 0.5 C3 A:MFQ302 3.8 37.6 0.5 C16 A:MFP301 3.8 39.7 0.5 C16 A:MFQ302 3.8 39.7 0.5 CD2 A:LEU134 3.8 14.0 1.0 O A:GLN131 3.9 18.9 1.0 C17 A:MFP301 3.9 40.2 0.5 C17 A:MFQ302 3.9 40.2 0.5 CD1 A:LEU134 4.0 13.8 1.0 CG A:LEU134 4.0 14.4 1.0 OD2 A:ASP145 4.1 31.4 1.0 C A:ASN132 4.1 12.3 1.0 C11 A:MFP301 4.2 43.8 0.5 C11 A:MFQ302 4.2 43.8 0.5 O A:ASN132 4.2 11.8 1.0 C13 A:MFP301 4.2 43.9 0.5 C13 A:MFQ302 4.2 43.9 0.5 C4 A:MFP301 4.2 37.1 0.5 C4 A:MFQ302 4.2 37.1 0.5 CA A:ALA144 4.3 14.2 1.0 N18 A:MFP301 4.3 37.1 0.5 N18 A:MFQ302 4.3 37.1 0.5 CG A:ASP145 4.4 30.0 1.0 C A:ALA144 4.5 16.2 1.0 N2 A:MFP301 4.6 36.0 0.5 N2 A:MFQ302 4.6 36.0 0.5 N A:ASN132 4.6 13.1 1.0 C A:GLN131 4.7 17.4 1.0 C12 A:MFP301 4.7 43.5 0.5 C12 A:MFQ302 4.7 43.5 0.5 OD1 A:ASP145 4.7 28.7 1.0 O A:ALA144 4.8 14.0 1.0 N A:ASP145 4.9 18.1 1.0 O A:HOH2054 4.9 27.9 1.0 N A:LEU133 5.0 10.8 1.0

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