Chlorine in PDB 7bjd: Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3

All present enzymatic activity of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3:
2.7.11.1;

The structure of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3, PDB code: 7bjd 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 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.989, 65.559, 54.336, 90, 102.19, 90
R / Rfree (%)	16.2 / 19.7

The structure of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3 (pdb code 7bjd). 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 CHK1-10PT-Mutant Complex with Compound 3, PDB code: 7bjd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:66.5 occ:1.00 O A:HOH596 3.1 59.8 1.0 O A:HOH598 4.7 59.5 1.0 CG A:PRO98 4.7 37.8 1.0 CB A:PRO98 4.7 39.8 1.0 O A:HOH544 5.0 62.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3


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 CHK1-10PT-Mutant Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:76.2 occ:1.00 O A:HOH586 1.9 62.2 1.0 O A:HOH596 2.8 59.8 1.0 O A:HOH591 3.5 46.2 1.0 CG2 A:ILE96 4.1 27.8 1.0 CB A:ALA200 4.1 21.6 1.0 N A:GLU205 4.4 26.9 1.0 C A:GLY204 4.4 23.9 1.0 O A:GLY204 4.5 21.9 1.0 CG A:LEU206 4.5 27.6 1.0 CD2 A:LEU206 4.6 28.7 1.0 O A:HOH598 4.7 59.5 1.0 CA A:GLU205 4.7 30.1 1.0 O A:HOH467 4.8 38.6 1.0 CD1 A:ILE96 4.8 27.0 1.0 O A:HOH521 4.8 32.3 1.0 CA A:ALA200 4.8 21.8 1.0 C A:GLU205 4.9 27.7 1.0 CA A:GLY204 4.9 22.4 1.0 N A:LEU206 4.9 26.6 1.0 CB A:ILE96 4.9 26.0 1.0 OH A:TYR173 5.0 26.9 1.0 CE1 A:PHE93 5.0 44.4 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