Chlorine in PDB 7bjj: Crystal Structure of CHK1-10PT-Mutant Complex with Compound 9

All present enzymatic activity of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 9:
2.7.11.1;

The structure of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 9, PDB code: 7bjj was solved by P.Dokurno, A.E.Surgenor, D.S.Williamson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.219, 65.926, 54.526, 90, 101.5, 90
R / Rfree (%)	17.2 / 19.9

The binding sites of Chlorine atom in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 9 (pdb code 7bjj). 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 CHK1-10PT-Mutant Complex with Compound 9, PDB code: 7bjj:

Chlorine binding site 1 out of 1 in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 9


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 CHK1-10PT-Mutant Complex with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:74.4 occ:1.00 O A:HOH596 2.3 69.1 1.0 O A:HOH577 2.4 74.7 1.0 O A:HOH574 3.5 62.5 1.0 N A:GLU205 4.0 28.6 1.0 C A:GLY204 4.0 29.0 1.0 CB A:ALA200 4.1 24.7 1.0 O A:GLY204 4.1 27.5 1.0 CG A:LEU206 4.3 28.9 1.0 CA A:GLU205 4.3 33.9 1.0 CD2 A:LEU206 4.4 27.1 1.0 CG2 A:ILE96 4.4 30.3 1.0 C A:GLU205 4.5 31.9 1.0 N A:LEU206 4.5 27.5 1.0 O A:HOH506 4.6 40.2 1.0 CA A:GLY204 4.6 29.1 1.0 CA A:ALA200 4.6 25.1 1.0 O A:ALA200 4.9 26.1 1.0 O A:GLU205 5.0 31.5 1.0 CD1 A:LEU206 5.0 33.8 1.0

D.S.Williamson, G.P.Smith, G.K.Mikkelsen, T.Jensen, P.Acheson-Dossang, L.Badolo, S.T.Bedford, V.Chell, I.J.Chen, P.Dokurno, M.Hentzer, S.Newland, S.C.Ray, T.Shaw, A.E.Surgenor, L.Terry, Y.Wang, K.V.Christensen. Design and Synthesis of Pyrrolo[2,3- D ]Pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using A Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34184879
DOI: 10.1021/ACS.JMEDCHEM.1C00720