Chlorine in PDB 4qms: MST3 in Complex with Dasatinib

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

The structure of MST3 in Complex with Dasatinib, PDB code: 4qms 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)	34.50 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.486, 55.133, 60.236, 90.00, 111.35, 90.00
R / Rfree (%)	16.9 / 21.4

The binding sites of Chlorine atom in the MST3 in Complex with Dasatinib (pdb code 4qms). 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 Dasatinib, PDB code: 4qms:
Jump to Chlorine binding site number: 1; 2;

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


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 Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:25.5 occ:1.00 CL A:1N1401 0.0 25.5 1.0 C5 A:1N1401 1.7 16.8 1.0 C4 A:1N1401 2.7 15.9 1.0 C6 A:1N1401 2.7 16.6 1.0 N2 A:1N1401 3.0 12.7 1.0 O A:HOH647 3.6 18.3 1.0 O A:HOH514 3.6 14.7 1.0 C3 A:1N1401 3.6 16.8 1.0 O A:HOH593 3.7 25.1 1.0 CB A:ASP162 3.7 14.7 1.0 N A:ASP162 3.7 13.1 1.0 NZ A:LYS32 3.8 38.4 1.0 CA A:ASP162 3.8 15.1 1.0 O A:HOH599 3.9 31.7 1.0 O A:1N1401 3.9 17.3 1.0 C9 A:1N1401 4.0 16.1 1.0 C7 A:1N1401 4.0 18.7 1.0 CG A:ASP162 4.2 21.0 1.0 CB A:ALA161 4.3 8.6 1.0 OD2 A:ASP162 4.5 25.3 1.0 C8 A:1N1401 4.5 16.9 1.0 CE A:LYS32 4.6 47.4 1.0 C2 A:1N1401 4.6 15.0 1.0 C A:ALA161 4.7 12.5 1.0 OD1 A:ASP162 4.8 19.0 1.0 NZ A:LYS53 4.9 45.7 1.0 O A:HOH534 4.9 17.4 1.0

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


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 Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:19.9 occ:1.00 N A:GLY103 3.1 14.1 1.0 N A:GLU154 3.3 13.9 1.0 CA A:SER153 3.6 11.3 1.0 CB A:SER153 3.7 12.6 1.0 CG A:GLU154 3.9 22.9 1.0 CA A:GLY103 3.9 15.1 1.0 C A:SER153 4.0 13.2 1.0 O A:TYR101 4.0 14.6 1.0 CA A:LEU102 4.0 13.9 1.0 C A:LEU102 4.1 15.2 1.0 CB A:GLU154 4.2 21.1 1.0 CA A:GLU154 4.3 15.5 1.0 OE2 A:GLU154 4.4 36.0 1.0 O A:HOH550 4.4 20.7 1.0 CD A:GLU154 4.6 33.5 1.0 CD2 A:LEU102 4.7 14.7 1.0 OG A:SER153 4.7 13.4 1.0 C A:GLY103 4.8 18.4 1.0 C A:TYR101 4.8 14.1 1.0 N A:GLY104 4.9 11.5 1.0 N A:LEU102 4.9 14.1 1.0 CB A:LEU102 5.0 14.7 1.0 N A:SER153 5.0 14.8 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