Fluorine in PDB 7bjo: Crystal Structure of CHK1-10PT-Mutant Complex with Compound 13

All present enzymatic activity of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 13:
2.7.11.1;

The structure of Crystal Structure of CHK1-10PT-Mutant Complex with Compound 13, PDB code: 7bjo 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 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.22, 66.19, 54.46, 90, 101.42, 90
R / Rfree (%)	16.3 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 13 (pdb code 7bjo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 13, PDB code: 7bjo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:69.6 occ:1.00 F1 A:TWK301 0.0 69.6 1.0 C8 A:TWK301 1.3 75.9 1.0 C7 A:TWK301 2.4 62.9 1.0 C9 A:TWK301 2.4 82.2 1.0 F2 A:TWK301 2.7 83.8 1.0 C6 A:TWK301 2.8 54.0 1.0 C1 A:TWK301 3.0 54.9 1.0 N1 A:TWK301 3.1 51.7 1.0 CG2 A:VAL23 3.2 75.4 1.0 CA A:GLY16 3.2 79.6 1.0 CB A:VAL23 3.3 77.4 1.0 N A:GLY16 3.6 77.3 1.0 C12 A:TWK301 3.6 66.0 1.0 C10 A:TWK301 3.6 69.8 1.0 C A:GLY16 3.7 86.5 1.0 CG1 A:VAL23 3.9 71.4 1.0 O A:GLY16 4.0 83.7 1.0 C4 A:TWK301 4.0 47.9 1.0 C11 A:TWK301 4.1 62.0 1.0 C A:LEU15 4.2 78.4 1.0 C2 A:TWK301 4.2 46.8 1.0 N A:GLU17 4.3 97.4 1.0 O A:LEU15 4.5 73.1 1.0 CA A:VAL23 4.6 76.7 1.0 C3 A:TWK301 4.7 45.0 1.0 N A:VAL23 4.7 72.6 1.0 C5 A:TWK301 4.8 45.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of CHK1-10PT-Mutant Complex with Compound 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:83.8 occ:1.00 F2 A:TWK301 0.0 83.8 1.0 C9 A:TWK301 1.4 82.2 1.0 C10 A:TWK301 2.4 69.8 1.0 C8 A:TWK301 2.4 75.9 1.0 F1 A:TWK301 2.7 69.6 1.0 O A:GLU17 3.3 100.8 1.0 C11 A:TWK301 3.6 62.0 1.0 C7 A:TWK301 3.6 62.9 1.0 N A:GLU17 3.6 97.4 1.0 C A:GLY16 3.9 86.5 1.0 CA A:GLY16 4.0 79.6 1.0 C12 A:TWK301 4.1 66.0 1.0 CB A:ALA19 4.2 111.6 1.0 C A:GLU17 4.3 104.2 1.0 CA A:GLU17 4.5 102.0 1.0 O A:GLY16 4.6 83.7 1.0 CG2 A:VAL23 4.8 75.4 1.0 C6 A:TWK301 4.9 54.0 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