Chlorine in PDB 5op2: Structure of CHK1 10-Pt. Mutant Complex with Arylbenzamide LRRK2 Inhibitor

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

The structure of Structure of CHK1 10-Pt. Mutant Complex with Arylbenzamide LRRK2 Inhibitor, PDB code: 5op2 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)	44.54 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.130, 66.080, 55.180, 90.00, 99.30, 90.00
R / Rfree (%)	15.9 / 20

The binding sites of Chlorine atom in the Structure of CHK1 10-Pt. Mutant Complex with Arylbenzamide LRRK2 Inhibitor (pdb code 5op2). 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 Arylbenzamide LRRK2 Inhibitor, PDB code: 5op2:
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 Arylbenzamide 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 Arylbenzamide LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:53.9 occ:1.00 N A:ASN158 3.0 22.7 1.0 CD1 A:TYR157 3.6 23.4 1.0 CE1 A:TYR157 3.8 24.1 1.0 ND2 A:ASN158 3.8 19.1 1.0 CA A:ASN158 3.9 23.2 1.0 CA A:TYR157 4.0 21.6 1.0 C A:TYR157 4.0 19.7 1.0 O A:HOH532 4.0 31.7 1.0 CG A:TYR157 4.0 22.6 1.0 CZ A:TYR157 4.2 26.8 1.0 CD2 A:TYR157 4.4 20.1 1.0 CE2 A:TYR157 4.5 21.0 1.0 CG A:ASN158 4.6 19.2 1.0 CB A:TYR157 4.6 22.7 1.0 CB A:ASN158 4.9 23.3 1.0 OH A:TYR157 4.9 24.3 1.0 N A:ASN159 5.0 27.3 1.0

Chlorine binding site 2 out of 2 in the Structure of CHK1 10-Pt. Mutant Complex with Arylbenzamide 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 Arylbenzamide LRRK2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:69.8 occ:1.00 O A:HOH569 2.1 47.1 1.0 O A:HOH416 3.5 36.5 1.0 CE1 A:PHE93 3.6 37.5 1.0 CD1 A:PHE93 4.0 31.2 1.0 OH A:TYR173 4.3 31.3 1.0 CB A:ALA200 4.4 18.8 1.0 O A:HOH499 4.4 34.1 1.0 CD2 A:LEU206 4.5 28.3 1.0 CG A:LEU206 4.6 26.8 1.0 CZ A:PHE93 4.6 32.4 1.0 CD1 A:ILE96 4.6 23.9 1.0 CG2 A:ILE96 4.7 23.7 1.0 CD1 A:LEU206 4.8 31.2 1.0 CG A:PRO133 4.8 17.8 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