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Fluorine in PDB 7suj: Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24

Enzymatic activity of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24

All present enzymatic activity of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24:
2.7.11.1;

Protein crystallography data

The structure of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24, PDB code: 7suj 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) 56.27 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.991, 66.002, 109.812, 90, 101.36, 90
R / Rfree (%) 23.3 / 29.7

Other elements in 7suj:

The structure of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24 (pdb code 7suj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24, PDB code: 7suj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7suj

Go back to Fluorine Binding Sites List in 7suj
Fluorine binding site 1 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:70.1
occ:1.00
F15 A:BYL301 0.0 70.1 1.0
C14 A:BYL301 1.3 70.2 1.0
F16 A:BYL301 2.3 70.7 1.0
C17 A:BYL301 2.4 70.1 1.0
C13 A:BYL301 2.5 69.9 1.0
N12 A:BYL301 2.9 69.2 1.0
CA A:GLY90 3.3 70.8 1.0
C10 A:BYL301 3.4 68.8 1.0
N A:GLY90 3.6 71.4 1.0
N18 A:BYL301 3.7 68.8 1.0
C11 A:BYL301 3.7 68.9 1.0
O A:GLY89 3.8 72.8 1.0
C A:GLY89 3.8 72.7 1.0
O A:SER88 3.8 76.2 1.0
C09 A:BYL301 4.4 68.2 1.0
C19 A:BYL301 4.5 68.4 1.0
C A:SER88 4.6 76.0 1.0
O A:HOH421 4.7 54.6 1.0
CA A:GLY89 4.7 73.8 1.0
C A:GLY90 4.8 69.8 1.0

Fluorine binding site 2 out of 4 in 7suj

Go back to Fluorine Binding Sites List in 7suj
Fluorine binding site 2 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:70.7
occ:1.00
F16 A:BYL301 0.0 70.7 1.0
C14 A:BYL301 1.3 70.2 1.0
F15 A:BYL301 2.3 70.1 1.0
C17 A:BYL301 2.4 70.1 1.0
C13 A:BYL301 2.4 69.9 1.0
N12 A:BYL301 3.7 69.2 1.0
C11 A:BYL301 4.3 68.9 1.0
C10 A:BYL301 4.4 68.8 1.0
O A:SER88 4.7 76.2 1.0
N18 A:BYL301 4.8 68.8 1.0
NE2 A:GLN13 4.8 116.2 1.0

Fluorine binding site 3 out of 4 in 7suj

Go back to Fluorine Binding Sites List in 7suj
Fluorine binding site 3 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:51.9
occ:1.00
F15 B:BYL301 0.0 51.9 1.0
C14 B:BYL301 1.3 50.9 1.0
F16 B:BYL301 2.3 51.6 1.0
C17 B:BYL301 2.4 50.2 1.0
C13 B:BYL301 2.4 49.7 1.0
N12 B:BYL301 2.9 48.0 1.0
N B:GLY90 2.9 45.0 1.0
CA B:GLY90 2.9 43.4 1.0
C10 B:BYL301 3.4 47.0 1.0
C B:GLY89 3.5 47.1 1.0
O B:SER88 3.6 50.9 1.0
C11 B:BYL301 3.7 46.8 1.0
N18 B:BYL301 3.7 47.2 1.0
O B:GLY89 3.9 48.1 1.0
C B:SER88 4.2 50.3 1.0
CA B:GLY89 4.3 47.6 1.0
C09 B:BYL301 4.4 46.4 1.0
C B:GLY90 4.4 41.9 1.0
N B:GLY89 4.5 48.4 1.0
C19 B:BYL301 4.6 46.5 1.0
O B:HOH403 4.6 63.2 1.0
O B:ALA87 4.9 53.2 1.0

Fluorine binding site 4 out of 4 in 7suj

Go back to Fluorine Binding Sites List in 7suj
Fluorine binding site 4 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of CHK1 10-Pt. Mutant Complex with LRRK2 Inhibitor 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:51.6
occ:1.00
F16 B:BYL301 0.0 51.6 1.0
C14 B:BYL301 1.3 50.9 1.0
F15 B:BYL301 2.3 51.9 1.0
C17 B:BYL301 2.4 50.2 1.0
C13 B:BYL301 2.4 49.7 1.0
N12 B:BYL301 3.7 48.0 1.0
C11 B:BYL301 4.4 46.8 1.0
C10 B:BYL301 4.4 47.0 1.0
O B:SER88 4.7 50.9 1.0
N18 B:BYL301 4.8 47.2 1.0
NE2 B:GLN13 4.8 85.2 1.0

Reference:

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
Page generated: Wed Jul 16 00:16:16 2025

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