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

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

The structure of Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyridine LRRK2 Inhibitor, PDB code: 5opu 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 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.000, 66.000, 54.150, 90.00, 101.74, 90.00
R / Rfree (%)	17 / 20.7

The binding sites of Chlorine atom in the Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyridine LRRK2 Inhibitor (pdb code 5opu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyridine LRRK2 Inhibitor, PDB code: 5opu:

Chlorine binding site 1 out of 1 in the Structure of CHK1 10-Pt. Mutant Complex with Pyrrolopyridine 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 Pyrrolopyridine LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:66.8 occ:1.00 O A:HOH635 2.4 45.5 1.0 O A:HOH623 3.5 39.9 1.0 CB A:ALA200 3.8 19.3 1.0 CG A:LEU206 4.1 21.9 1.0 CD2 A:LEU206 4.3 26.9 1.0 N A:GLU205 4.4 22.7 1.0 CG2 A:ILE96 4.4 25.0 1.0 C A:GLY204 4.4 23.3 1.0 CA A:GLU205 4.6 26.1 1.0 CA A:ALA200 4.6 18.3 1.0 C A:GLU205 4.6 22.9 1.0 N A:LEU206 4.6 22.5 1.0 OH A:TYR173 4.7 26.0 1.0 O A:GLY204 4.7 25.3 1.0 CD1 A:LEU206 4.8 25.3 1.0 O A:HOH447 4.8 34.0 1.0 O A:HOH553 4.8 32.7 1.0 CD1 A:ILE96 4.8 21.5 1.0 CA A:GLY204 5.0 22.9 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