Chlorine in PDB 5mrb: Crystal Structure of Human MPS1 (Ttk) in Complex with Cpd-5

All present enzymatic activity of Crystal Structure of Human MPS1 (Ttk) in Complex with Cpd-5:
2.7.12.1;

The structure of Crystal Structure of Human MPS1 (Ttk) in Complex with Cpd-5, PDB code: 5mrb was solved by Y.Hiruma, R.P.Joosten, A.Perrakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.39 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.582, 111.419, 115.025, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of Human MPS1 (Ttk) in Complex with Cpd-5 (pdb code 5mrb). 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 Crystal Structure of Human MPS1 (Ttk) in Complex with Cpd-5, PDB code: 5mrb:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human MPS1 (Ttk) in Complex with Cpd-5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human MPS1 (Ttk) in Complex with Cpd-5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl914 b:87.2 occ:1.00 O A:GLN579 3.8 54.8 1.0 NH1 A:ARG587 3.8 62.0 1.0 N A:ASP583 4.4 48.0 1.0 CZ A:ARG587 4.4 57.5 1.0 CB A:ASP583 4.4 51.7 1.0 NH2 A:ARG587 4.5 54.9 1.0 CA A:ASP583 4.5 49.8 1.0 C A:SER582 4.6 47.4 1.0 O A:GLN580 4.6 58.3 1.0 CA A:GLN580 4.7 57.7 1.0 C A:GLN580 4.7 57.3 1.0 O A:SER582 4.8 45.7 1.0 C A:GLN579 4.9 56.0 1.0

Y.Hiruma, A.Koch, N.Hazraty, F.Tsakou, R.H.Medema, R.P.Joosten, A.Perrakis. Understanding Inhibitor Resistance in MPS1 Kinase Through Novel Biophysical Assays and Structures. J. Biol. Chem. V. 292 14496 2017.
ISSN: ESSN 1083-351X
PubMed: 28726638
DOI: 10.1074/JBC.M117.783555