Chlorine in PDB 4a9r: Crystal Structure of Human CHK2 in Complex with Benzimidazole Carboxamide Inhibitor

All present enzymatic activity of Crystal Structure of Human CHK2 in Complex with Benzimidazole Carboxamide Inhibitor:
2.7.11.1;

The structure of Crystal Structure of Human CHK2 in Complex with Benzimidazole Carboxamide Inhibitor, PDB code: 4a9r was solved by C.Matijssen, M.C.Silva-Santisteban, I.M.Westwood, S.Siddique, V.Choi, P.Sheldrake, R.L.M.Van Montfort, J.Blagg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.142 / 2.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.840, 90.840, 93.350, 90.00, 90.00, 120.00
R / Rfree (%)	18.41 / 23.46

The binding sites of Chlorine atom in the Crystal Structure of Human CHK2 in Complex with Benzimidazole Carboxamide Inhibitor (pdb code 4a9r). 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 Crystal Structure of Human CHK2 in Complex with Benzimidazole Carboxamide Inhibitor, PDB code: 4a9r:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human CHK2 in Complex with Benzimidazole Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human CHK2 in Complex with Benzimidazole Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1514 b:0.9 occ:1.00 CLA A:RU51514 0.0 0.9 1.0 C18 A:RU51514 1.8 95.9 1.0 C19 A:RU51514 2.7 0.8 1.0 C17 A:RU51514 2.9 89.5 1.0 OE1 A:GLU305 3.2 0.0 1.0 CD2 A:LEU303 3.9 71.0 1.0 NZ A:LYS245 4.0 95.0 1.0 C16 A:RU51514 4.1 89.3 1.0 C20 A:RU51514 4.1 0.6 1.0 CD A:GLU305 4.2 0.6 1.0 CD A:LYS245 4.4 77.3 1.0 C15 A:RU51514 4.6 93.9 1.0 OE2 A:GLU305 4.7 0.3 1.0 CE A:LYS245 4.8 90.0 1.0 CG A:LEU303 4.9 65.9 1.0 CA A:GLU305 5.0 81.2 1.0

C.Matijssen, M.C.Silva-Santisteban, I.M.Westwood, S.Siddique, V.Choi, P.Sheldrake, R.L.M.Van Montfort, J.Blagg. Benzimidazole Inhibitors of the Protein Kinase CHK2: Clarification of the Binding Mode By Flexible Side Chain Docking and Protein-Ligand Crystallography Bioorg.Med.Chem. V. 20 6630 2012.
ISSN: ISSN 0968-0896
PubMed: 23058106
DOI: 10.1016/J.BMC.2012.09.024