Chlorine in PDB 5op7: Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor

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

The structure of Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor, PDB code: 5op7 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 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.070, 65.620, 54.370, 90.00, 101.99, 90.00
R / Rfree (%)	16.6 / 21.5

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

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor (pdb code 5op7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor, PDB code: 5op7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:42.6 occ:1.00 CL1 A:A1K301 0.0 42.6 1.0 C4 A:A1K301 1.7 33.8 1.0 C5 A:A1K301 2.7 30.8 1.0 C3 A:A1K301 2.8 30.9 1.0 O A:HOH525 3.3 43.0 1.0 N1 A:A1K301 3.4 37.1 1.0 C2 A:A1K301 3.5 33.6 1.0 O A:HOH561 3.8 52.6 1.0 N2 A:A1K301 3.9 29.7 1.0 C6 A:A1K301 3.9 29.1 1.0 CG2 A:VAL23 4.1 42.0 1.0 SD A:MET84 4.2 43.9 1.0 O A:HOH528 4.2 40.8 1.0 O A:HOH533 4.3 46.9 1.0 CD1 A:LEU137 4.3 32.1 1.0 CB A:ALA147 4.4 27.6 1.0 CG1 A:VAL23 4.5 41.3 1.0 C1 A:A1K301 4.7 41.8 1.0 N6 A:A1K301 4.8 36.0 1.0 CB A:VAL23 4.9 43.3 1.0 N A:ASP148 4.9 27.0 1.0

Chlorine binding site 2 out of 2 in the Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyrimidine LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:68.5 occ:1.00 O A:HOH587 2.4 60.6 1.0 O A:HOH586 2.5 58.5 1.0 O A:HOH588 3.4 40.5 1.0 CB A:ALA200 3.7 21.5 1.0 CG A:LEU206 4.2 26.5 1.0 CD2 A:LEU206 4.2 30.5 1.0 N A:GLU205 4.3 24.8 1.0 CG2 A:ILE96 4.4 28.3 1.0 O A:HOH597 4.4 55.7 1.0 C A:GLY204 4.4 23.9 1.0 CA A:ALA200 4.5 21.1 1.0 O A:GLY204 4.6 25.4 1.0 CA A:GLU205 4.6 26.5 1.0 C A:GLU205 4.7 24.9 1.0 N A:LEU206 4.7 23.9 1.0 O A:HOH462 4.7 39.1 1.0 CD1 A:ILE96 4.7 24.5 1.0 OH A:TYR173 4.7 28.0 1.0 CD1 A:LEU206 4.8 30.2 1.0 O A:HOH526 4.9 34.1 1.0 CA A:GLY204 4.9 22.1 1.0 O A:ALA200 5.0 20.8 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