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

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

The structure of Structure of CHK1 10-Pt. Mutant Complex with Indazole LRRK2 Inhibitor, PDB code: 5opb 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 (°)	44.920, 66.110, 54.800, 90.00, 99.65, 90.00
R / Rfree (%)	16.4 / 18.9

The binding sites of Chlorine atom in the Structure of CHK1 10-Pt. Mutant Complex with Indazole LRRK2 Inhibitor (pdb code 5opb). 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 Indazole LRRK2 Inhibitor, PDB code: 5opb:
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 Indazole 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 Indazole LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:48.5 occ:1.00 N A:ASN158 2.9 20.1 1.0 O A:HOH593 3.6 50.3 1.0 CD1 A:TYR157 3.7 20.7 1.0 O A:HOH551 3.8 29.3 1.0 CA A:ASN158 3.8 21.9 1.0 ND2 A:ASN158 3.8 17.7 1.0 C A:TYR157 3.9 19.2 1.0 CA A:TYR157 3.9 20.8 1.0 CE1 A:TYR157 3.9 22.7 1.0 CG A:TYR157 4.0 21.0 1.0 CZ A:TYR157 4.3 22.2 1.0 CD2 A:TYR157 4.3 19.2 1.0 CE2 A:TYR157 4.5 20.2 1.0 CG A:ASN158 4.5 19.4 1.0 CB A:TYR157 4.5 21.1 1.0 O A:HOH565 4.7 47.8 1.0 O A:HOH493 4.8 29.5 1.0 N A:ASN159 4.8 23.0 1.0 CB A:ASN158 4.8 20.4 1.0 C A:ASN158 4.9 21.7 1.0

Chlorine binding site 2 out of 2 in the Structure of CHK1 10-Pt. Mutant Complex with Indazole 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 Indazole LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:69.5 occ:1.00 O A:HOH622 2.5 50.6 1.0 O A:HOH624 3.2 44.9 1.0 CB A:ALA200 3.9 18.3 1.0 CG2 A:ILE96 4.2 22.5 1.0 CD2 A:LEU206 4.4 27.4 1.0 CG A:LEU206 4.4 25.0 1.0 O A:HOH444 4.5 31.7 1.0 N A:GLU205 4.5 21.3 1.0 C A:GLY204 4.5 21.8 1.0 CD1 A:ILE96 4.6 21.5 1.0 CA A:ALA200 4.7 17.1 1.0 CA A:GLU205 4.7 24.1 1.0 OH A:TYR173 4.8 25.6 1.0 O A:GLY204 4.8 24.2 1.0 CE2 A:PHE93 4.8 34.2 1.0 C A:GLU205 4.9 25.7 1.0 CB A:ILE96 4.9 22.1 1.0 CD1 A:LEU206 5.0 28.5 1.0 CA A:GLY204 5.0 21.2 1.0 N A:LEU206 5.0 23.4 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