Chlorine in PDB 7b31: MST3 in Complex with Compound MRIA9

All present enzymatic activity of MST3 in Complex with Compound MRIA9:
2.7.11.1;

The structure of MST3 in Complex with Compound MRIA9, PDB code: 7b31 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)	39.86 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.429, 59.068, 61.728, 90.00, 93.52, 90.00
R / Rfree (%)	17.7 / 21.2

The structure of MST3 in Complex with Compound MRIA9 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the MST3 in Complex with Compound MRIA9 (pdb code 7b31). 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 Compound MRIA9, PDB code: 7b31:

Chlorine binding site 1 out of 1 in the MST3 in Complex with Compound MRIA9


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 MRIA9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:32.9 occ:1.00 CL A:SQ8401 0.0 32.9 1.0 C3 A:SQ8401 1.7 32.5 1.0 C4 A:SQ8401 2.7 30.3 1.0 C2 A:SQ8401 2.7 28.8 1.0 C1 A:SQ8401 3.1 25.8 1.0 CG A:MET111 3.2 28.6 0.3 C13 A:SQ8401 3.5 24.1 1.0 O A:ALA63 3.5 28.2 1.0 CB A:ALA63 3.7 26.7 1.0 C A:ALA63 3.7 29.3 1.0 CB A:MET111 3.7 26.9 0.7 CB A:MET111 3.8 26.8 0.3 CG A:MET111 3.8 28.0 0.7 N A:LYS65 3.8 26.7 1.0 O A:ILE109 3.9 29.9 1.0 CB A:LYS65 4.0 29.2 1.0 C A:SQ8401 4.0 25.8 1.0 C5 A:SQ8401 4.0 30.4 1.0 C12 A:SQ8401 4.0 35.5 1.0 N A:ILE64 4.1 24.4 1.0 CG1 A:VAL50 4.2 30.5 1.0 SD A:MET111 4.2 28.3 0.7 C A:ILE64 4.2 30.0 1.0 N A:MET111 4.2 27.4 1.0 O A:SQ8401 4.3 26.0 1.0 CA A:ALA63 4.3 26.5 1.0 CA A:ILE64 4.4 29.7 1.0 CA A:LYS65 4.4 29.8 1.0 C11 A:SQ8401 4.5 30.2 1.0 C20 A:SQ8401 4.5 24.9 1.0 CA A:MET111 4.6 25.6 0.7 CA A:MET111 4.6 26.4 0.3 C A:ILE109 4.8 29.4 1.0 SD A:MET111 4.8 30.8 0.3 N1 A:SQ8401 4.9 25.2 1.0 C A:ILE110 5.0 29.9 1.0 O A:ILE64 5.0 32.1 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.