Bromine in the structure of CDK2 in Complex With A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor (pdb 1h07)

The binding sites of Bromine atom in the structure of CDK2 in Complex With A Disubstituted 4, 6-Bis Anilino Pyrimidine CDK4 Inhibitor (pdb code 1h07). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1h07 structure 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, brief refinement statistics is given in the table below: Resolution (A) 32.4-1.9 Space group P212121 a (A) 53.323 b (A) 71.543 c (A) 72.550 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Bromine Binding Sites: Bromine binding site 1 out of 2 in 1h07 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1h07. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Gln131, A: Asn132, A: Leu133, A: Leu134, A: Ala144, A: Asp145, A: Mfp301, A: Mfq302, A: Hoh2054, conact list: Atom Atom Distance (A) Br O A:Gln131 3.86 Br C A:Gln131 4.68 Br O A:Asn132 4.22 Br N A:Asn132 4.65 Br CB A:Asn132 3.81 Br C A:Asn132 4.11 Br CA A:Asn132 3.57 Br N A:Leu133 4.98 Br CD1 A:Leu134 4.01 Br CD2 A:Leu134 3.83 Br CG A:Leu134 4.05 Br O A:Ala144 4.82 Br C A:Ala144 4.50 Br CB A:Ala144 3.00 Br CA A:Ala144 4.31 Br N A:Asp145 4.85 Br OD2 A:Asp145 4.10 Br OD1 A:Asp145 4.74 Br CG A:Asp145 4.44 Br N2 A:Mfp301 4.64 Br C11 A:Mfp301 4.17 Br C8 A:Mfp301 2.91 Br C16 A:Mfp301 3.83 Br C4 A:Mfp301 4.23 Br C13 A:Mfp301 4.23 Br C10 A:Mfp301 2.83 Br C17 A:Mfp301 3.89 Br C9 A:Mfp301 1.90 Br C12 A:Mfp301 4.72 Br N18 A:Mfp301 4.32 Br N7 A:Mfp301 3.23 Br BR A:Mfp301 0.00 Br C3 A:Mfp301 3.82 Br N2 A:Mfq302 4.64 Br C11 A:Mfq302 4.17 Br C8 A:Mfq302 2.91 Br C16 A:Mfq302 3.83 Br C4 A:Mfq302 4.23 Br C13 A:Mfq302 4.23 Br C10 A:Mfq302 2.83 Br C17 A:Mfq302 3.89 Br C9 A:Mfq302 1.90 Br C12 A:Mfq302 4.72 Br N18 A:Mfq302 4.32 Br N7 A:Mfq302 3.23 Br BR A:Mfq302 0.00 Br C3 A:Mfq302 3.82 Br O A:Hoh2054 4.86 interactive model: Bromine binding site 2 out of 2 in 1h07 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1h07. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Gln131, A: Asn132, A: Leu133, A: Leu134, A: Ala144, A: Asp145, A: Mfp301, A: Mfq302, A: Hoh2054, conact list: Atom Atom Distance (A) Br O A:Gln131 3.86 Br C A:Gln131 4.68 Br O A:Asn132 4.22 Br N A:Asn132 4.65 Br CB A:Asn132 3.81 Br C A:Asn132 4.11 Br CA A:Asn132 3.57 Br N A:Leu133 4.98 Br CD1 A:Leu134 4.01 Br CD2 A:Leu134 3.83 Br CG A:Leu134 4.05 Br O A:Ala144 4.82 Br C A:Ala144 4.50 Br CB A:Ala144 3.00 Br CA A:Ala144 4.31 Br N A:Asp145 4.85 Br OD2 A:Asp145 4.10 Br OD1 A:Asp145 4.74 Br CG A:Asp145 4.44 Br N2 A:Mfp301 4.64 Br C11 A:Mfp301 4.17 Br C8 A:Mfp301 2.91 Br C16 A:Mfp301 3.83 Br C4 A:Mfp301 4.23 Br C13 A:Mfp301 4.23 Br C10 A:Mfp301 2.83 Br C17 A:Mfp301 3.89 Br C9 A:Mfp301 1.90 Br C12 A:Mfp301 4.72 Br N18 A:Mfp301 4.32 Br N7 A:Mfp301 3.23 Br BR A:Mfp301 0.00 Br C3 A:Mfp301 3.82 Br N2 A:Mfq302 4.64 Br C11 A:Mfq302 4.17 Br C8 A:Mfq302 2.91 Br C16 A:Mfq302 3.83 Br C4 A:Mfq302 4.23 Br C13 A:Mfq302 4.23 Br C10 A:Mfq302 2.83 Br C17 A:Mfq302 3.89 Br C9 A:Mfq302 1.90 Br C12 A:Mfq302 4.72 Br N18 A:Mfq302 4.32 Br N7 A:Mfq302 3.23 Br BR A:Mfq302 0.00 Br C3 A:Mfq302 3.82 Br O A:Hoh2054 4.86 interactive model: