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Chlorine in PDB 5oq6: Structure of CHK1 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone LRRK2 Inhibitor

Enzymatic activity of Structure of CHK1 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone LRRK2 Inhibitor

All present enzymatic activity of Structure of CHK1 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone LRRK2 Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Structure of CHK1 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone LRRK2 Inhibitor, PDB code: 5oq6 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) 30.00 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.000, 66.160, 54.980, 90.00, 101.84, 90.00
R / Rfree (%) 15.8 / 19.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of CHK1 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone LRRK2 Inhibitor (pdb code 5oq6). 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 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone LRRK2 Inhibitor, PDB code: 5oq6:

Chlorine binding site 1 out of 1 in 5oq6

Go back to Chlorine Binding Sites List in 5oq6
Chlorine binding site 1 out of 1 in the Structure of CHK1 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone 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 12-Pt. Mutant Complex with Aminopyrimido- Benzodiazepinone LRRK2 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:71.7
occ:1.00
 O A:HOH558 2.3 59.1 1.0
O A:HOH477 2.9 77.2 1.0
O A:HOH555 3.2 49.0 1.0
C A:GLY204 4.1 27.1 1.0
O A:GLY204 4.2 27.7 1.0
N A:GLU205 4.2 31.2 1.0
CB A:ALA200 4.2 22.6 1.0
CA A:GLU205 4.3 31.4 1.0
CG A:LEU206 4.4 30.9 1.0
CD2 A:LEU206 4.5 32.4 1.0
CG2 A:ILE96 4.5 28.4 1.0
C A:GLU205 4.6 31.4 1.0
N A:LEU206 4.6 29.4 1.0
O A:HOH499 4.7 37.3 1.0
CA A:GLY204 4.8 27.6 1.0
CA A:ALA200 5.0 21.9 1.0
O A:HOH470 5.0 37.0 1.0
CD1 A:LEU206 5.0 33.1 1.0

Reference:

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
Page generated: Fri Jul 26 14:40:49 2024

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