Bromine in PDB 3uli: Human Cyclin Dependent Kinase 2 (CDK2) Bound to Azabenzimidazole Derivative

All present enzymatic activity of Human Cyclin Dependent Kinase 2 (CDK2) Bound to Azabenzimidazole Derivative:
2.7.11.22;

The structure of Human Cyclin Dependent Kinase 2 (CDK2) Bound to Azabenzimidazole Derivative, PDB code: 3uli was solved by N.A.Larsen, J.A.Tucker, T.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.64 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.304, 71.352, 71.914, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 30.2

The binding sites of Bromine atom in the Human Cyclin Dependent Kinase 2 (CDK2) Bound to Azabenzimidazole Derivative (pdb code 3uli). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Human Cyclin Dependent Kinase 2 (CDK2) Bound to Azabenzimidazole Derivative, PDB code: 3uli:

Bromine binding site 1 out of 1 in the Human Cyclin Dependent Kinase 2 (CDK2) Bound to Azabenzimidazole Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Cyclin Dependent Kinase 2 (CDK2) Bound to Azabenzimidazole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br299 b:51.8 occ:1.00 BR1 A:1N3299 0.0 51.8 1.0 C15 A:1N3299 1.9 51.1 1.0 C16 A:1N3299 2.8 50.2 1.0 C14 A:1N3299 2.9 52.2 1.0 N19 A:1N3299 3.0 53.2 1.0 O A:HOH413 3.5 53.7 1.0 CD1 A:PHE80 3.7 51.2 1.0 CB A:ALA31 3.8 50.8 1.0 CB A:PHE80 3.8 50.2 1.0 O A:HOH357 3.9 46.9 1.0 CG A:PHE80 3.9 48.6 1.0 O25 A:1N3299 3.9 58.0 1.0 N17 A:1N3299 4.0 50.1 1.0 C12 A:1N3299 4.1 51.8 1.0 CG1 A:VAL64 4.4 43.1 1.0 CG1 A:VAL18 4.5 56.3 1.0 C20 A:1N3299 4.5 53.2 1.0 CE1 A:PHE80 4.5 50.9 1.0 CD1 A:LEU134 4.6 50.5 1.0 C11 A:1N3299 4.6 51.1 1.0 O A:GLU81 4.7 47.4 1.0 CD2 A:PHE80 4.8 48.3 1.0 C22 A:1N3299 4.9 52.2 1.0 CB A:ALA144 4.9 48.1 1.0

T.Wang, M.A.Block, S.Cowen, A.M.Davies, E.Devereaux, L.Gingipalli, J.Johannes, N.A.Larsen, Q.Su, J.A.Tucker, D.Whitston, J.Wu, H.J.Zhang, M.Zinda, C.Chuaqui. Discovery of Azabenzimidazole Derivatives As Potent, Selective Inhibitors of TBK1/Ikk Epsilon Kinases. Bioorg.Med.Chem.Lett. V. 22 2063 2012.
ISSN: ISSN 0960-894X
PubMed: 22305584
DOI: 10.1016/J.BMCL.2012.01.018