Chlorine in PDB 2xiy: Protein Kinase Pim-1 in Complex with Fragment-2 From Crystallographic Fragment Screen

All present enzymatic activity of Protein Kinase Pim-1 in Complex with Fragment-2 From Crystallographic Fragment Screen:
2.7.1.37; 2.7.11.1;

The structure of Protein Kinase Pim-1 in Complex with Fragment-2 From Crystallographic Fragment Screen, PDB code: 2xiy was solved by M.N.Schulz, J.Fanghanel, M.Schafer, V.Badock, H.Briem, U.Boemer, D.Nguyen, M.Husemann, R.C.Hillig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.62 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	96.987, 96.987, 80.870, 90.00, 90.00, 120.00
R / Rfree (%)	16.994 / 20.075

The binding sites of Chlorine atom in the Protein Kinase Pim-1 in Complex with Fragment-2 From Crystallographic Fragment Screen (pdb code 2xiy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Protein Kinase Pim-1 in Complex with Fragment-2 From Crystallographic Fragment Screen, PDB code: 2xiy:

Chlorine binding site 1 out of 1 in the Protein Kinase Pim-1 in Complex with Fragment-2 From Crystallographic Fragment Screen


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Protein Kinase Pim-1 in Complex with Fragment-2 From Crystallographic Fragment Screen within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1309 b:21.7 occ:1.00 O A:HOH2019 3.1 6.9 1.0 N A:ASP186 3.2 6.3 1.0 NZ A:LYS67 3.5 21.1 1.0 CD1 A:LEU120 3.5 11.4 1.0 CB A:ILE185 3.7 6.9 1.0 OD1 A:ASP186 3.7 28.9 1.0 NE1 A:XIY1307 3.8 24.0 1.0 O A:XIY1307 3.9 30.5 1.0 CA A:ASP186 4.0 8.6 1.0 CG2 A:ILE104 4.0 7.7 0.5 CG2 A:ILE104 4.0 8.0 0.5 CA A:ILE185 4.1 5.2 1.0 CG2 A:ILE185 4.1 5.4 1.0 C A:ILE185 4.2 6.0 1.0 CD2 A:LEU120 4.2 8.9 1.0 CG A:LEU120 4.4 14.1 1.0 CE A:LYS67 4.4 15.2 1.0 CD A:LYS67 4.5 14.0 1.0 OE2 A:GLU89 4.5 15.9 1.0 CG A:ASP186 4.6 16.0 1.0 CE2 A:XIY1307 4.7 13.4 1.0 CD1 A:XIY1307 4.7 19.6 1.0 CG1 A:ILE104 4.8 10.7 0.5 CZ2 A:XIY1307 4.8 16.1 1.0 CB A:ILE104 4.9 13.1 0.5 CG1 A:ILE185 4.9 -0.5 1.0 CB A:ASP186 4.9 12.7 1.0 C A:XIY1307 4.9 19.9 1.0 CB A:ILE104 4.9 11.5 0.5 CG1 A:ILE104 5.0 5.6 0.5

M.N.Schulz, J.Fanghanel, M.Schafer, V.Badock, H.Briem, U.Boemer, D.Nguyen, M.Husemann, R.C.Hillig. Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives As Starting Points For Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D V. 67 156 2011.
ISSN: ISSN 0907-4449
PubMed: 21358046
DOI: 10.1107/S0907444910054144