Bromine in PDB 4bgh: Crystal Structure of CDK2 in Complex with Pan-Cdk Inhibitor

All present enzymatic activity of Crystal Structure of CDK2 in Complex with Pan-Cdk Inhibitor:
2.7.11.22;

The structure of Crystal Structure of CDK2 in Complex with Pan-Cdk Inhibitor, PDB code: 4bgh was solved by U.Luecking, R.Jautelat, M.Krueger, T.Brumby, P.Lienau, M.Schaefer, H.Briem, J.Schulze, A.Hillisch, A.Reichel, G.Siemeister, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.92 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.076, 71.795, 72.196, 90.00, 90.00, 90.00
R / Rfree (%)	19.312 / 24.616

The binding sites of Bromine atom in the Crystal Structure of CDK2 in Complex with Pan-Cdk Inhibitor (pdb code 4bgh). 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 Crystal Structure of CDK2 in Complex with Pan-Cdk Inhibitor, PDB code: 4bgh:

Bromine binding site 1 out of 1 in the Crystal Structure of CDK2 in Complex with Pan-Cdk Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of CDK2 in Complex with Pan-Cdk Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:45.2 occ:1.00 BR1 A:3I61001 0.0 45.2 1.0 C8 A:3I61001 1.9 30.0 1.0 C9 A:3I61001 2.8 27.8 1.0 O A:HOH2029 2.9 25.0 1.0 C7 A:3I61001 3.0 29.6 1.0 N9 A:3I61001 3.0 25.9 1.0 CB A:PHE80 3.6 27.2 1.0 CG A:PHE80 3.6 29.1 1.0 CD2 A:PHE80 3.7 31.4 1.0 CG1 A:VAL64 4.0 33.5 1.0 CB A:ALA31 4.0 27.1 1.0 N10 A:3I61001 4.1 29.1 1.0 N12 A:3I61001 4.2 28.6 1.0 CB A:ALA144 4.3 26.5 1.0 CD1 A:PHE80 4.3 29.0 1.0 CE2 A:PHE80 4.4 33.7 1.0 C13 A:3I61001 4.5 26.3 1.0 CD1 A:LEU134 4.5 34.3 1.0 O A:GLU81 4.5 24.4 1.0 C11 A:3I61001 4.6 27.5 1.0 OD1 A:ASP145 4.9 64.1 1.0 O15 A:3I61001 4.9 32.7 1.0 CG1 A:VAL18 5.0 34.2 1.0 CB A:VAL64 5.0 29.8 1.0 CE1 A:PHE80 5.0 31.8 1.0 C14 A:3I61001 5.0 28.8 1.0

U.Lucking, R.Jautelat, M.Kruger, T.Brumby, P.Lienau, M.Schafer, H.Briem, J.Schulze, A.Hillisch, A.Reichel, A.M.Wengner, G.Siemeister. The Lab Oddity Prevails: Discovery of Pan-Cdk Inhibitor (R)- S-Cyclopropyl-S-(4-{[4-{[(1R,2R)-2-Hydroxy-1- Methylpropyl]Oxy}-5-(Trifluoromethyl)Pyrimidin-2- Yl]Amino}Phenyl)Sulfoximide (Bay 1000394) For the Treatment of Cancer. Chemmedchem V. 8 1067 2013.
ISSN: ISSN 1860-7179
PubMed: 23671017
DOI: 10.1002/CMDC.201300096