Chlorine in PDB 3f9n: Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38

All present enzymatic activity of Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38:
2.7.11.1;

The structure of Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38, PDB code: 3f9n was solved by Y.Yan, S.Munshi, M.Ikuta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.060, 65.750, 58.410, 90.00, 96.24, 90.00
R / Rfree (%)	18.2 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38 (pdb code 3f9n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38, PDB code: 3f9n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38


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 CHK1 Kinase in Complex with Inhibitor 38 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl324 b:33.1 occ:0.70 CL A:38M324 0.0 33.1 0.7 C13 A:38M324 1.7 36.6 0.7 CL A:38M324 2.6 41.6 0.3 C13 A:38M324 2.6 41.4 0.3 C14 A:38M324 2.7 38.5 0.7 C12 A:38M324 2.7 38.3 0.7 C14 A:38M324 3.1 41.7 0.3 C12 A:38M324 3.2 41.3 0.3 CD1 A:ILE96 3.3 24.8 1.0 CD2 A:PHE93 3.5 36.8 1.0 CG A:PRO133 3.7 22.7 1.0 CE2 A:PHE93 3.8 41.2 1.0 C9 A:38M324 4.0 41.1 0.7 C11 A:38M324 4.0 40.0 0.7 CB A:PRO133 4.0 20.9 1.0 C11 A:38M324 4.0 40.7 0.3 C9 A:38M324 4.1 41.1 0.3 CB A:ALA200 4.1 22.1 1.0 CG2 A:ILE96 4.1 26.3 1.0 CB A:ILE96 4.2 26.8 1.0 CG A:PHE93 4.3 32.8 1.0 CG1 A:ILE96 4.4 25.5 1.0 OH A:TYR173 4.4 22.8 1.0 C10 A:38M324 4.4 41.0 0.3 C10 A:38M324 4.5 41.0 0.7 CA A:PHE93 4.5 29.0 1.0 O A:PHE93 4.6 32.4 1.0 CD A:PRO133 4.6 18.0 1.0 CB A:PHE93 4.8 30.6 1.0 CZ A:PHE93 4.9 39.7 1.0 O A:38M324 5.0 32.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CHK1 Kinase in Complex with Inhibitor 38 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl324 b:41.6 occ:0.30 CL A:38M324 0.0 41.6 0.3 C13 A:38M324 1.7 41.4 0.3 C13 A:38M324 2.4 36.6 0.7 C14 A:38M324 2.5 41.7 0.3 CL A:38M324 2.6 33.1 0.7 C12 A:38M324 2.7 41.3 0.3 C12 A:38M324 2.8 38.3 0.7 CG2 A:ILE96 3.0 26.3 1.0 C14 A:38M324 3.1 38.5 0.7 CB A:ALA200 3.6 22.1 1.0 C A:GLY204 3.7 31.2 1.0 C11 A:38M324 3.7 40.0 0.7 CA A:GLY204 3.8 26.0 1.0 C9 A:38M324 3.9 41.1 0.3 C9 A:38M324 3.9 41.1 0.7 N A:GLU205 3.9 27.6 1.0 O A:GLY204 4.0 30.1 1.0 O A:ALA200 4.0 22.5 1.0 C11 A:38M324 4.0 40.7 0.3 CB A:ILE96 4.0 26.8 1.0 C10 A:38M324 4.1 41.0 0.7 CD1 A:ILE96 4.2 24.8 1.0 CA A:ALA200 4.2 22.2 1.0 C A:ALA200 4.4 25.0 1.0 C10 A:38M324 4.4 41.0 0.3 CA A:GLU205 4.6 27.1 1.0 CG1 A:ILE96 4.6 25.5 1.0 S A:38M324 4.7 39.7 1.0 N A:GLY204 4.8 25.5 1.0 CD2 A:LEU206 4.9 27.6 1.0 N A:38M324 4.9 38.5 1.0 C A:GLU205 4.9 28.6 1.0

A.Converso, T.Hartingh, R.M.Garbaccio, E.Tasber, K.Rickert, M.E.Fraley, Y.Yan, C.Kreatsoulas, S.Stirdivant, B.Drakas, E.S.Walsh, K.Hamilton, C.A.Buser, X.Mao, M.T.Abrams, S.C.Beck, W.Tao, R.Lobell, L.Sepp-Lorenzino, J.Zugay-Murphy, V.Sardana, S.K.Munshi, S.M.Jezequel-Sur, P.D.Zuck, G.D.Hartman. Development of Thioquinazolinones, Allosteric CHK1 Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 19 1240 2009.
ISSN: ISSN 0960-894X
PubMed: 19155174
DOI: 10.1016/J.BMCL.2008.12.076