Fluorine in PDB 5op4: Structure of CHK1 10-Pt. Mutant Complex with Aminopyrimidine LRRK2 Inhibitor

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

The structure of Structure of CHK1 10-Pt. Mutant Complex with Aminopyrimidine LRRK2 Inhibitor, PDB code: 5op4 was solved by P.Dokurno, D.S.Williamson, P.Acheson-Dossang, I.Chen, J.B.Murray, T.Shaw, A.E.Surgenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.250, 66.210, 54.610, 90.00, 102.23, 90.00
R / Rfree (%)	16.7 / 20.5

The binding sites of Fluorine atom in the Structure of CHK1 10-Pt. Mutant Complex with Aminopyrimidine LRRK2 Inhibitor (pdb code 5op4). 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 Aminopyrimidine LRRK2 Inhibitor, PDB code: 5op4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with Aminopyrimidine LRRK2 Inhibitor


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 Aminopyrimidine LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:48.5 occ:1.00 F27 A:A0T301 0.0 48.5 1.0 C13 A:A0T301 1.3 43.3 1.0 C14 A:A0T301 2.3 48.6 1.0 C12 A:A0T301 2.4 43.3 1.0 C19 A:A0T301 2.7 63.1 1.0 O A:HOH522 3.1 57.6 1.0 O A:HOH439 3.1 41.6 1.0 N21 A:A0T301 3.3 74.5 1.0 C26 A:A0T301 3.4 81.2 1.0 O A:LEU15 3.4 51.5 1.0 O20 A:A0T301 3.5 65.8 1.0 C15 A:A0T301 3.5 40.0 1.0 C11 A:A0T301 3.6 38.9 1.0 C16 A:A0T301 4.1 43.8 1.0 CA A:GLY90 4.2 34.5 1.0 N A:SER91 4.5 32.1 1.0 C A:LEU15 4.5 59.8 1.0 C02 A:A0T301 4.6 39.7 1.0 C01 A:A0T301 4.7 39.2 1.0 C22 A:A0T301 4.7 75.9 1.0 C A:GLY90 4.7 33.0 1.0 O A:HOH451 4.7 49.1 1.0 N09 A:A0T301 4.8 31.6 1.0 N10 A:A0T301 4.9 33.5 1.0 C25 A:A0T301 4.9 90.0 1.0

Fluorine binding site 2 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with Aminopyrimidine LRRK2 Inhibitor


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 Aminopyrimidine LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:39.1 occ:1.00 F29 A:A0T301 0.0 39.1 1.0 C28 A:A0T301 1.4 40.9 1.0 F31 A:A0T301 2.1 35.3 1.0 F30 A:A0T301 2.3 40.7 1.0 C05 A:A0T301 2.4 33.2 1.0 C04 A:A0T301 3.0 32.1 1.0 O A:HOH526 3.1 47.6 1.0 N03 A:A0T301 3.1 33.4 1.0 C06 A:A0T301 3.4 34.7 1.0 CD1 A:LEU137 3.4 32.4 1.0 CB A:ALA147 3.5 30.6 1.0 O A:HOH551 3.5 50.8 1.0 O A:HOH516 4.0 48.6 1.0 CE A:MET84 4.1 64.8 1.0 N09 A:A0T301 4.3 31.6 1.0 N07 A:A0T301 4.4 31.2 1.0 CG1 A:ILE68 4.4 35.8 1.0 C02 A:A0T301 4.5 39.7 1.0 O A:HOH495 4.5 40.8 1.0 CA A:ALA147 4.7 31.6 1.0 N A:ASP148 4.7 30.8 1.0 CG A:LEU137 4.7 29.9 1.0 CD1 A:ILE68 4.7 34.0 1.0 CG2 A:ILE68 4.8 40.3 1.0 C08 A:A0T301 4.8 30.6 1.0 C01 A:A0T301 4.9 39.2 1.0

Fluorine binding site 3 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with Aminopyrimidine LRRK2 Inhibitor


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 Aminopyrimidine LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:40.7 occ:1.00 F30 A:A0T301 0.0 40.7 1.0 C28 A:A0T301 1.4 40.9 1.0 F31 A:A0T301 2.2 35.3 1.0 F29 A:A0T301 2.3 39.1 1.0 C05 A:A0T301 2.3 33.2 1.0 C04 A:A0T301 3.0 32.1 1.0 N03 A:A0T301 3.0 33.4 1.0 CE A:MET84 3.3 64.8 1.0 C06 A:A0T301 3.4 34.7 1.0 O A:HOH551 3.5 50.8 1.0 O A:HOH526 3.5 47.6 1.0 CG1 A:VAL23 3.6 44.6 1.0 CG2 A:VAL23 3.6 43.4 1.0 CB A:ALA36 4.1 44.4 1.0 N09 A:A0T301 4.2 31.6 1.0 CB A:VAL23 4.3 48.1 1.0 C02 A:A0T301 4.3 39.7 1.0 N07 A:A0T301 4.5 31.2 1.0 CB A:MET84 4.8 50.8 1.0 C08 A:A0T301 4.8 30.6 1.0 SD A:MET84 4.9 70.2 1.0

Fluorine binding site 4 out of 4 in the Structure of CHK1 10-Pt. Mutant Complex with Aminopyrimidine LRRK2 Inhibitor


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 Aminopyrimidine LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:35.3 occ:1.00 F31 A:A0T301 0.0 35.3 1.0 C28 A:A0T301 1.3 40.9 1.0 F29 A:A0T301 2.1 39.1 1.0 F30 A:A0T301 2.2 40.7 1.0 C05 A:A0T301 2.3 33.2 1.0 C06 A:A0T301 2.6 34.7 1.0 CE A:MET84 3.3 64.8 1.0 O A:GLU85 3.6 43.0 1.0 C04 A:A0T301 3.6 32.1 1.0 CB A:MET84 3.6 50.8 1.0 CG2 A:ILE68 3.7 40.3 1.0 N07 A:A0T301 3.9 31.2 1.0 CB A:ALA36 4.0 44.4 1.0 CG A:MET84 4.1 61.7 1.0 CD1 A:ILE68 4.2 34.0 1.0 O A:HOH516 4.2 48.6 1.0 N03 A:A0T301 4.2 33.4 1.0 CG1 A:ILE68 4.3 35.8 1.0 SD A:MET84 4.5 70.2 1.0 O A:HOH551 4.5 50.8 1.0 CD1 A:LEU137 4.6 32.4 1.0 CB A:ILE68 4.6 37.7 1.0 N09 A:A0T301 4.7 31.6 1.0 C08 A:A0T301 4.8 30.6 1.0 C A:GLU85 4.8 37.3 1.0 O A:HOH526 4.9 47.6 1.0 C A:MET84 4.9 40.2 1.0 CA A:MET84 4.9 45.3 1.0 CB A:ALA147 5.0 30.6 1.0

D.S.Williamson, G.P.Smith, P.Acheson-Dossang, S.T.Bedford, V.Chell, I.J.Chen, J.C.A.Daechsel, Z.Daniels, L.David, P.Dokurno, M.Hentzer, M.C.Herzig, R.E.Hubbard, J.D.Moore, J.B.Murray, S.Newland, S.C.Ray, T.Shaw, A.E.Surgenor, L.Terry, K.Thirstrup, Y.Wang, K.V.Christensen. Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using A Crystallographic Surrogate Derived From Checkpoint Kinase 1 (CHK1). J. Med. Chem. V. 60 8945 2017.
ISSN: ISSN 1520-4804
PubMed: 29023112
DOI: 10.1021/ACS.JMEDCHEM.7B01186