Chlorine in PDB 4qmn: MST3 in Complex with Bosutinib

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

The structure of MST3 in Complex with Bosutinib, PDB code: 4qmn 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)	39.48 / 2.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.423, 55.357, 60.442, 90.00, 111.32, 90.00
R / Rfree (%)	17.6 / 22.7

The binding sites of Chlorine atom in the MST3 in Complex with Bosutinib (pdb code 4qmn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the MST3 in Complex with Bosutinib, PDB code: 4qmn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the MST3 in Complex with Bosutinib


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 Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:27.0 occ:1.00 CL1 A:DB8401 0.0 27.0 1.0 CAY A:DB8401 1.7 24.8 1.0 CAX A:DB8401 2.7 17.1 1.0 CAI A:DB8401 2.7 19.1 1.0 O02 A:DB8401 2.9 20.0 1.0 NZ A:LYS53 3.3 43.1 1.0 CE A:LYS53 3.3 36.6 1.0 OE1 A:GLU70 3.4 27.2 1.0 O A:HOH525 3.7 18.9 1.0 CG2 A:ILE97 3.9 22.3 1.0 CAJ A:DB8401 4.0 18.6 1.0 CAZ A:DB8401 4.0 21.7 1.0 O A:HOH539 4.3 33.7 1.0 CD1 A:LEU74 4.3 18.9 1.0 C01 A:DB8401 4.3 19.2 1.0 CD A:LYS53 4.3 33.3 1.0 CG A:MET99 4.3 20.9 1.0 CD A:GLU70 4.3 25.6 1.0 CBB A:DB8401 4.5 19.8 1.0 CB A:ILE97 4.6 30.2 1.0 CB A:LYS53 4.6 22.9 1.0 O A:HOH510 4.6 17.9 1.0 CD1 A:ILE97 4.6 30.5 1.0 SD A:MET99 4.7 20.9 1.0 CG A:LYS53 4.9 26.0 1.0

Chlorine binding site 2 out of 2 in the MST3 in Complex with Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MST3 in Complex with Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:21.6 occ:1.00 CL2 A:DB8401 0.0 21.6 1.0 CAZ A:DB8401 1.7 21.7 1.0 CAI A:DB8401 2.7 19.1 1.0 CBB A:DB8401 2.7 19.8 1.0 NAU A:DB8401 3.0 16.9 1.0 O A:HOH568 3.2 20.8 1.0 O A:HOH523 3.7 17.3 1.0 CB A:ASP162 3.8 21.5 1.0 N A:ASP162 3.8 15.6 1.0 CA A:ASP162 3.9 18.2 1.0 CAY A:DB8401 4.0 24.8 1.0 CB A:ALA161 4.0 14.1 1.0 CAJ A:DB8401 4.0 18.6 1.0 CBE A:DB8401 4.1 22.2 1.0 O A:HOH510 4.1 17.9 1.0 CAG A:DB8401 4.3 22.9 1.0 CG A:ASP162 4.5 33.1 1.0 NAD A:DB8401 4.5 19.8 1.0 CAX A:DB8401 4.5 17.1 1.0 CD1 A:LEU151 4.6 16.1 1.0 CBA A:DB8401 4.6 16.5 1.0 C A:ALA161 4.6 14.0 1.0 OD2 A:ASP162 4.9 39.1 1.0 O A:HOH539 4.9 33.7 1.0 CA A:ALA161 4.9 15.8 1.0 O A:HOH525 5.0 18.9 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