Fluorine in PDB 7sui: Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22

All present enzymatic activity of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22:
2.7.11.1;

The structure of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22, PDB code: 7sui was solved by R.L.Palte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.62 / 2.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.091, 65.882, 54.923, 90, 102.52, 90
R / Rfree (%)	19.5 / 25.3

The structure of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22 (pdb code 7sui). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22, PDB code: 7sui:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:50.7 occ:1.00 F2 A:L80301 0.0 50.7 1.0 C15 A:L80301 1.4 50.8 1.0 H3 A:L80301 2.0 61.0 0.0 C16 A:L80301 2.4 50.6 1.0 C14 A:L80301 2.4 50.8 1.0 H11 A:L80301 2.5 61.2 0.0 H12 A:L80301 2.5 60.7 0.0 H13 A:L80301 2.6 60.7 0.0 H2 A:L80301 2.6 61.0 0.0 C13 A:L80301 3.0 51.3 1.0 C12 A:L80301 3.1 51.0 1.0 CB A:VAL23 3.2 78.2 1.0 CG2 A:VAL23 3.4 78.2 1.0 CA A:GLY16 3.5 83.4 1.0 C A:GLY16 3.5 84.0 1.0 O A:GLY16 3.6 84.1 1.0 N5 A:L80301 3.7 50.4 1.0 C22 A:L80301 3.7 50.4 1.0 N A:GLY16 3.7 82.8 1.0 O A:LEU15 3.9 83.0 1.0 C A:LEU15 3.9 82.9 1.0 CG1 A:VAL23 4.0 78.5 1.0 N A:GLU17 4.1 84.3 1.0 H22 A:L80301 4.1 60.4 0.0 C A:L80301 4.2 52.1 1.0 C21 A:L80301 4.2 50.1 1.0 N A:VAL23 4.2 79.4 1.0 CA A:VAL23 4.3 78.4 1.0 C11 A:L80301 4.4 51.4 1.0 H19 A:L80301 4.4 60.1 0.0 H21 A:L80301 4.5 60.4 0.0 CB A:LEU15 4.7 82.4 1.0 C17 A:L80301 4.7 50.3 1.0 O A:HOH480 4.8 44.6 1.0 H4 A:L80301 4.8 60.4 0.0 CL A:L80301 4.8 53.4 1.0 H5 A:L80301 4.8 60.3 0.0 CA A:GLU17 4.9 85.3 1.0 CA A:LEU15 4.9 82.7 1.0 O A:VAL23 5.0 77.9 1.0

Fluorine binding site 2 out of 3 in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:60.5 occ:1.00 F A:L80301 0.0 60.5 1.0 C8 A:L80301 1.4 60.3 1.0 F1 A:L80301 2.2 61.1 1.0 C9 A:L80301 2.5 59.9 1.0 C7 A:L80301 2.5 59.5 1.0 H9 A:L80301 2.7 71.9 0.0 N2 A:L80301 3.0 58.5 1.0 O A:SER88 3.2 52.9 1.0 N A:GLY90 3.3 45.9 1.0 H8 A:L80301 3.4 71.9 0.0 CL1 A:L80301 3.4 59.1 1.0 C6 A:L80301 3.4 58.1 1.0 H A:L80301 3.4 71.5 0.0 CA A:GLY90 3.5 44.9 1.0 C A:GLY89 3.8 47.6 1.0 C A:SER88 4.0 52.3 1.0 N3 A:L80301 4.0 57.8 1.0 O A:GLY89 4.3 47.7 1.0 CA A:GLY89 4.4 49.5 1.0 C5 A:L80301 4.5 56.6 1.0 N A:GLY89 4.5 50.6 1.0 O A:HOH487 4.6 63.0 1.0 C10 A:L80301 4.8 57.1 1.0 CA A:SER88 5.0 53.3 1.0 C A:GLY90 5.0 43.7 1.0

Fluorine binding site 3 out of 3 in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:61.1 occ:1.00 F1 A:L80301 0.0 61.1 1.0 C8 A:L80301 1.4 60.3 1.0 F A:L80301 2.2 60.5 1.0 C9 A:L80301 2.4 59.9 1.0 C7 A:L80301 2.5 59.5 1.0 H8 A:L80301 2.7 71.9 0.0 H A:L80301 2.8 71.5 0.0 H9 A:L80301 3.4 71.9 0.0 N2 A:L80301 3.8 58.5 1.0 CL1 A:L80301 4.4 59.1 1.0 C6 A:L80301 4.5 58.1 1.0 O A:SER88 4.8 52.9 1.0 O A:HOH487 4.8 63.0 1.0 N3 A:L80301 4.9 57.8 1.0

M.H.Keylor, A.Gulati, S.D.Kattar, R.E.Johnson, R.W.Chau, K.A.Margrey, M.J.Ardolino, C.Zarate, K.E.Poremba, V.Simov, G.J.Morriello, J.J.Acton, B.Pio, X.Yan, R.L.Palte, S.E.Mcminn, L.Nogle, C.A.Lesburg, D.Adpressa, S.Lin, S.Neelamkavil, P.Liu, J.Su, L.G.Hegde, J.D.Woodhouse, R.Faltus, T.Xiong, P.J.Ciaccio, J.Piesvaux, K.M.Otte, H.B.Wood, M.E.Kennedy, D.J.Bennett, E.F.Dimauro, M.J.Fell, P.H.Fuller. Structure-Guided Discovery of Aminoquinazolines As Brain-Penetrant and Selective LRRK2 Inhibitors. J.Med.Chem. V. 65 838 2022.
ISSN: ISSN 0022-2623
PubMed: 34967623
DOI: 10.1021/ACS.JMEDCHEM.1C01968