Bromine in PDB 1h08: 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:
2.7.1.37;

The structure of CDK2 in Complex with A Disubstituted 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1h08 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)	36.78 / 1.8
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.218, 71.900, 72.013, 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 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor (pdb code 1h08). 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 2, 4-Bis Anilino Pyrimidine CDK4 Inhibitor, PDB code: 1h08:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 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 Bromine with other atoms in the Br 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:Br299 b:44.3 occ:0.50 BR A:BYP299 0.0 44.3 0.5 BR A:BWP300 0.0 44.3 0.5 C3 A:BYP299 1.9 36.2 0.5 C3 A:BWP300 1.9 36.2 0.5 C4 A:BYP299 2.9 37.6 0.5 C4 A:BWP300 2.9 37.6 0.5 C2 A:BYP299 2.9 35.5 0.5 C2 A:BWP300 2.9 35.5 0.5 O A:HOH2071 3.1 36.1 1.0 N7 A:BYP299 3.2 36.4 0.5 N7 A:BWP300 3.2 36.4 0.5 CB A:PHE80 3.4 26.4 1.0 CG A:PHE80 3.4 26.8 1.0 CD2 A:PHE80 3.6 28.2 1.0 CG1 A:VAL64 3.8 25.4 1.0 CB A:ALA31 4.1 24.7 1.0 CD1 A:PHE80 4.1 27.0 1.0 N5 A:BYP299 4.2 33.9 0.5 N5 A:BWP300 4.2 33.9 0.5 N1 A:BYP299 4.2 34.1 0.5 N1 A:BWP300 4.2 34.1 0.5 CD1 A:LEU134 4.3 25.2 1.0 CB A:ALA144 4.3 22.2 1.0 CE2 A:PHE80 4.3 28.6 1.0 O A:GLU81 4.5 25.7 1.0 C8 A:BYP299 4.5 39.8 0.5 C8 A:BWP300 4.5 39.8 0.5 CB A:VAL64 4.6 24.6 1.0 C6 A:BYP299 4.6 34.4 0.5 C6 A:BWP300 4.6 34.4 0.5 CE1 A:PHE80 4.8 29.7 1.0 CG2 A:VAL64 4.9 26.3 1.0 CZ A:PHE80 4.9 28.3 1.0 CA A:PHE80 4.9 25.0 1.0

Bromine binding site 2 out of 2 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 Bromine with other atoms in the Br 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:Br300 b:44.3 occ:0.50 BR A:BYP299 0.0 44.3 0.5 BR A:BWP300 0.0 44.3 0.5 C3 A:BYP299 1.9 36.2 0.5 C3 A:BWP300 1.9 36.2 0.5 C4 A:BYP299 2.9 37.6 0.5 C4 A:BWP300 2.9 37.6 0.5 C2 A:BYP299 2.9 35.5 0.5 C2 A:BWP300 2.9 35.5 0.5 O A:HOH2071 3.1 36.1 1.0 N7 A:BYP299 3.2 36.4 0.5 N7 A:BWP300 3.2 36.4 0.5 CB A:PHE80 3.4 26.4 1.0 CG A:PHE80 3.4 26.8 1.0 CD2 A:PHE80 3.6 28.2 1.0 CG1 A:VAL64 3.8 25.4 1.0 CB A:ALA31 4.1 24.7 1.0 CD1 A:PHE80 4.1 27.0 1.0 N5 A:BYP299 4.2 33.9 0.5 N5 A:BWP300 4.2 33.9 0.5 N1 A:BYP299 4.2 34.1 0.5 N1 A:BWP300 4.2 34.1 0.5 CD1 A:LEU134 4.3 25.2 1.0 CB A:ALA144 4.3 22.2 1.0 CE2 A:PHE80 4.3 28.6 1.0 O A:GLU81 4.5 25.7 1.0 C8 A:BYP299 4.5 39.8 0.5 C8 A:BWP300 4.5 39.8 0.5 CB A:VAL64 4.6 24.6 1.0 C6 A:BYP299 4.6 34.4 0.5 C6 A:BWP300 4.6 34.4 0.5 CE1 A:PHE80 4.8 29.7 1.0 CG2 A:VAL64 4.9 26.3 1.0 CZ A:PHE80 4.9 28.3 1.0 CA A:PHE80 4.9 25.0 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