Chlorine in PDB 6tnc: X-Ray Structure of MPS1 in Complex with Compound 46

All present enzymatic activity of X-Ray Structure of MPS1 in Complex with Compound 46:
2.7.12.1;

The structure of X-Ray Structure of MPS1 in Complex with Compound 46, PDB code: 6tnc was solved by T.Marquardt, S.J.Holton, V.K.Schulze, U.Klar, D.Kosemund, G.Siemeister, B.Bader, S.Prechtl, H.Briem, H.Schirok, R.Bohlmann, D.Nguyen, A.Fernandez-Montalvan, U.Boemer, U.Eberspaecher, M.Brands, F.Nussbaum, M.Koppitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	77.61 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	108.319, 111.599, 70.945, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.6

The binding sites of Chlorine atom in the X-Ray Structure of MPS1 in Complex with Compound 46 (pdb code 6tnc). 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 X-Ray Structure of MPS1 in Complex with Compound 46, PDB code: 6tnc:

Chlorine binding site 1 out of 1 in the X-Ray Structure of MPS1 in Complex with Compound 46


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of MPS1 in Complex with Compound 46 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:96.8 occ:1.00 OH A:TYR525 3.5 73.5 1.0 OH A:TYR550 4.3 93.9 1.0 CZ A:TYR550 4.3 87.9 1.0 CB A:TYR589 4.3 67.2 1.0 CE2 A:TYR550 4.4 82.9 1.0 CG1 A:VAL601 4.6 59.1 1.0 CZ A:TYR525 4.7 72.6 1.0 CE1 A:TYR550 4.8 83.0 1.0 CG A:TYR589 4.9 73.4 1.0 CD A:ARG523 5.0 0.9 1.0 CE2 A:TYR525 5.0 70.5 1.0

V.K.Schulze, U.Klar, D.Kosemund, A.M.Wengner, G.Siemeister, D.Stockigt, R.Neuhaus, P.Lienau, B.Bader, S.Prechtl, S.J.Holton, H.Briem, T.Marquardt, H.Schirok, R.Jautelat, R.Bohlmann, D.Nguyen, A.E.Fernandez-Montalvan, U.Bomer, U.Eberspaecher, M.Bruning, O.Dohr, M.Raschke, B.Kreft, D.Mumberg, K.Ziegelbauer, M.Brands, F.Von Nussbaum, M.Koppitz. Treating Cancer By Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, Bay 1161909 and Bay 1217389, Targeting MPS1 Kinase. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32338514
DOI: 10.1021/ACS.JMEDCHEM.9B02035