Fluorine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3, PDB code: 7bjd:
Jump to Fluorine binding site number: 1; 2; 3;

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F301 b:34.1 occ:1.00 F1 A:TVT301 0.0 34.1 1.0 C14 A:TVT301 1.3 37.4 1.0 F3 A:TVT301 2.1 41.7 1.0 F2 A:TVT301 2.1 35.6 1.0 C13 A:TVT301 2.4 31.2 1.0 C12 A:TVT301 2.7 34.0 1.0 CB A:MET84 3.5 49.5 1.0 CE A:MET84 3.5 64.9 1.0 CG2 A:ILE68 3.6 45.2 1.0 O A:GLU85 3.6 43.1 1.0 C2 A:TVT301 3.7 33.7 1.0 CB A:ALA36 3.9 46.2 1.0 O A:HOH531 4.1 51.6 1.0 N7 A:TVT301 4.1 35.4 1.0 CG A:MET84 4.1 57.8 1.0 N1 A:TVT301 4.2 32.2 1.0 CD1 A:ILE68 4.2 42.0 1.0 CG1 A:ILE68 4.3 43.0 1.0 CB A:ILE68 4.5 39.3 1.0 SD A:MET84 4.6 65.2 1.0 CD1 A:LEU137 4.7 34.5 1.0 N2 A:TVT301 4.8 32.1 1.0 CA A:MET84 4.8 44.8 1.0 C A:GLU85 4.8 39.4 1.0 O A:HOH498 4.8 48.3 1.0 C3 A:TVT301 4.9 31.5 1.0 C A:MET84 4.9 43.3 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F301 b:35.6 occ:1.00 F2 A:TVT301 0.0 35.6 1.0 C14 A:TVT301 1.3 37.4 1.0 F1 A:TVT301 2.1 34.1 1.0 F3 A:TVT301 2.2 41.7 1.0 C13 A:TVT301 2.4 31.2 1.0 N1 A:TVT301 3.0 32.2 1.0 C2 A:TVT301 3.0 33.7 1.0 CE A:MET84 3.4 64.9 1.0 C12 A:TVT301 3.5 34.0 1.0 O A:HOH498 3.6 48.3 1.0 CG1 A:VAL23 3.7 46.2 1.0 CG2 A:VAL23 3.8 47.8 1.0 CB A:ALA36 3.9 46.2 1.0 C1 A:TVT301 4.3 35.0 1.0 N2 A:TVT301 4.3 32.1 1.0 CB A:VAL23 4.4 46.6 1.0 N7 A:TVT301 4.6 35.4 1.0 O A:HOH531 4.7 51.6 1.0 CB A:MET84 4.7 49.5 1.0 C3 A:TVT301 4.9 31.5 1.0 SD A:MET84 5.0 65.2 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:41.7 occ:1.00 F3 A:TVT301 0.0 41.7 1.0 C14 A:TVT301 1.3 37.4 1.0 F1 A:TVT301 2.1 34.1 1.0 F2 A:TVT301 2.2 35.6 1.0 C13 A:TVT301 2.3 31.2 1.0 O A:HOH498 3.0 48.3 1.0 C2 A:TVT301 3.1 33.7 1.0 N1 A:TVT301 3.1 32.2 1.0 C12 A:TVT301 3.3 34.0 1.0 CB A:ALA147 3.5 26.6 1.0 CD1 A:LEU137 3.5 34.5 1.0 O A:HOH531 3.7 51.6 1.0 N2 A:TVT301 4.3 32.1 1.0 CE A:MET84 4.3 64.9 1.0 C1 A:TVT301 4.4 35.0 1.0 CG1 A:ILE68 4.4 43.0 1.0 O A:HOH533 4.5 38.4 1.0 N7 A:TVT301 4.5 35.4 1.0 CG2 A:ILE68 4.6 45.2 1.0 N A:ASP148 4.6 30.2 1.0 CA A:ALA147 4.6 28.4 1.0 CD1 A:ILE68 4.7 42.0 1.0 C3 A:TVT301 4.8 31.5 1.0 CG A:LEU137 4.9 29.6 1.0 CB A:ILE68 5.0 39.3 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