Chlorine in PDB 7b35: MST3 in Complex with Compound MRIA13

All present enzymatic activity of MST3 in Complex with Compound MRIA13:
2.7.11.1;

The structure of MST3 in Complex with Compound MRIA13, PDB code: 7b35 was solved by R.Tesch, M.Rak, A.C.Joerger, S.Knapp, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.90 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.875, 93.210, 61.303, 90.00, 92.19, 90.00
R / Rfree (%)	20.5 / 26.3

The binding sites of Chlorine atom in the MST3 in Complex with Compound MRIA13 (pdb code 7b35). 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 Compound MRIA13, PDB code: 7b35:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the MST3 in Complex with Compound MRIA13


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 Compound MRIA13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:40.3 occ:1.00 CL A:SQB401 0.0 40.3 1.0 C8 A:SQB401 1.7 37.8 1.0 C9 A:SQB401 2.7 36.8 1.0 C7 A:SQB401 2.7 37.8 1.0 C6 A:SQB401 3.1 35.2 1.0 C5 A:SQB401 3.4 29.6 1.0 O A:ALA63 3.6 34.9 1.0 N A:LYS65 3.6 33.9 1.0 O A:ILE109 3.7 38.2 1.0 CB A:MET111 3.7 45.5 1.0 CG A:MET111 3.7 51.2 1.0 CB A:ALA63 3.8 34.7 1.0 C A:ALA63 3.8 42.3 1.0 CB A:LYS65 3.9 36.6 1.0 CG1 A:VAL50 4.0 42.7 1.0 C10 A:SQB401 4.0 38.8 1.0 C19 A:SQB401 4.0 40.2 1.0 C20 A:SQB401 4.0 34.5 1.0 N A:ILE64 4.2 42.7 1.0 C A:ILE64 4.2 36.5 1.0 N A:MET111 4.3 41.1 1.0 CA A:LYS65 4.3 40.0 1.0 O1 A:SQB401 4.4 35.7 1.0 CA A:ALA63 4.5 42.9 1.0 CA A:ILE64 4.5 40.6 1.0 C18 A:SQB401 4.5 37.8 1.0 C4 A:SQB401 4.5 28.0 1.0 SD A:MET111 4.5 54.9 1.0 CA A:MET111 4.6 43.1 1.0 C A:ILE109 4.7 37.4 1.0 C A:ILE110 5.0 40.9 1.0

Chlorine binding site 2 out of 2 in the MST3 in Complex with Compound MRIA13


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 Compound MRIA13 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:40.5 occ:1.00 CL B:SQB401 0.0 40.5 1.0 C8 B:SQB401 1.7 42.5 1.0 C9 B:SQB401 2.7 41.1 1.0 C7 B:SQB401 2.7 38.2 1.0 C6 B:SQB401 3.1 28.3 1.0 C5 B:SQB401 3.4 28.5 1.0 O B:ALA63 3.5 39.6 1.0 N B:LYS65 3.6 34.1 1.0 O B:ILE109 3.7 41.2 1.0 CB B:LYS65 3.7 40.6 1.0 CG B:MET111 3.8 48.7 1.0 C B:ALA63 3.8 42.7 1.0 CB B:ALA63 3.8 37.3 1.0 CB B:MET111 3.9 44.6 1.0 C10 B:SQB401 4.0 39.9 1.0 C19 B:SQB401 4.0 39.6 1.0 C20 B:SQB401 4.0 30.2 1.0 CG1 B:VAL50 4.1 39.0 1.0 N B:ILE64 4.2 44.4 1.0 C B:ILE64 4.2 39.9 1.0 CA B:LYS65 4.2 34.8 1.0 N B:MET111 4.3 40.5 1.0 O1 B:SQB401 4.4 37.7 1.0 CA B:ILE64 4.5 39.0 1.0 CA B:ALA63 4.5 36.0 1.0 C18 B:SQB401 4.5 38.9 1.0 SD B:MET111 4.5 54.4 1.0 C4 B:SQB401 4.5 30.2 1.0 C B:ILE109 4.6 38.2 1.0 CA B:MET111 4.7 44.4 1.0 CG2 B:VAL50 4.9 44.0 1.0 CE B:LYS65 5.0 44.5 1.0

R.Tesch, M.Rak, A.C.Joerger, S.Knapp, Structural Genomics Consortium (Sgc). Structure-Based Design of Selective Salt-Inducible Kinase (Sik) Inhibitors To Be Published.