Chlorine in PDB 4qmx: MST3 in Complex with Saracatinib

All present enzymatic activity of MST3 in Complex with Saracatinib:
2.7.11.1;

The structure of MST3 in Complex with Saracatinib, PDB code: 4qmx was solved by S.H.Olesen, C.Watts, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.49 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.551, 55.119, 60.640, 90.00, 111.58, 90.00
R / Rfree (%)	17.9 / 21.9

The binding sites of Chlorine atom in the MST3 in Complex with Saracatinib (pdb code 4qmx). 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 MST3 in Complex with Saracatinib, PDB code: 4qmx:

Chlorine binding site 1 out of 1 in the MST3 in Complex with Saracatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MST3 in Complex with Saracatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:33.4 occ:1.00 CL3 A:H8H401 0.0 33.4 1.0 C30 A:H8H401 1.7 28.2 1.0 C29 A:H8H401 2.7 23.9 1.0 C22 A:H8H401 2.7 23.1 1.0 N21 A:H8H401 2.9 26.3 1.0 C13 A:H8H401 3.9 37.9 1.0 C15 A:H8H401 3.9 40.6 1.0 C28 A:H8H401 3.9 27.2 1.0 O A:HOH661 3.9 39.9 1.0 C20 A:H8H401 4.0 25.6 1.0 C23 A:H8H401 4.0 26.0 1.0 CB A:ALA161 4.2 15.1 1.0 N A:ASP162 4.2 17.2 1.0 CB A:ASP162 4.2 19.6 1.0 C17 A:H8H401 4.2 37.4 1.0 C14 A:H8H401 4.3 40.1 1.0 CD1 A:LEU151 4.3 21.0 1.0 O A:HOH530 4.4 20.3 1.0 CA A:ASP162 4.4 18.9 1.0 N32 A:H8H401 4.5 22.9 1.0 C27 A:H8H401 4.5 26.6 1.0 O16 A:H8H401 4.5 46.5 1.0 O A:HOH574 4.6 23.5 1.0 O12 A:H8H401 4.6 34.3 1.0 C18 A:H8H401 4.6 34.8 1.0 CG A:ASP162 4.8 27.7 1.0 OD2 A:ASP162 4.9 30.8 1.0 C A:ALA161 4.9 15.9 1.0 C19 A:H8H401 4.9 24.1 1.0

S.H.Olesen, J.Y.Zhu, M.P.Martin, E.Schonbrunn. Discovery of Diverse Small-Molecule Inhibitors of Mammalian STERILE20-Like Kinase 3 (MST3). Chemmedchem V. 11 1137 2016.
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115