Fluorine in PDB 7bjm: Crystal Structure of CHK1-10PT-Mutant Complex with Compound 10

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

The structure of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 10, PDB code: 7bjm 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)	20.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.93, 65.95, 54.29, 90, 101.31, 90
R / Rfree (%)	17.5 / 23.1

The binding sites of Fluorine atom in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 10 (pdb code 7bjm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 10, PDB code: 7bjm:

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


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:105.8 occ:1.00 F1 A:TW2301 0.0 105.8 1.0 C9 A:TW2301 1.4 105.4 1.0 C8 A:TW2301 2.4 106.5 1.0 C4 A:TW2301 2.4 103.3 1.0 O A:HOH488 2.8 74.1 1.0 C3 A:TW2301 2.8 94.6 1.0 N3 A:TW2301 2.9 69.1 1.0 C11 A:TW2301 3.4 69.1 1.0 C7 A:TW2301 3.6 107.4 1.0 C5 A:TW2301 3.6 107.4 1.0 CB A:ASP148 4.0 45.9 1.0 N2 A:TW2301 4.1 89.1 1.0 C6 A:TW2301 4.1 109.1 1.0 CG A:ASP148 4.2 49.1 1.0 C10 A:TW2301 4.4 70.3 1.0 OD2 A:ASP148 4.4 56.1 1.0 CG2 A:VAL23 4.5 87.4 1.0 C2 A:TW2301 4.6 77.6 1.0 CA A:ASP148 4.6 43.1 1.0 OD1 A:ASP148 4.7 53.0 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