Chlorine in PDB 7b30: MST3 in Complex with Compound G-5555

All present enzymatic activity of MST3 in Complex with Compound G-5555:
2.7.11.1;

The structure of MST3 in Complex with Compound G-5555, PDB code: 7b30 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)	39.64 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.997, 58.846, 61.843, 90.00, 92.92, 90.00
R / Rfree (%)	17.8 / 19.6

The binding sites of Chlorine atom in the MST3 in Complex with Compound G-5555 (pdb code 7b30). 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 G-5555, PDB code: 7b30:

Chlorine binding site 1 out of 1 in the MST3 in Complex with Compound G-5555


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 G-5555 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:47.0 occ:1.00 CL1 A:59T401 0.0 47.0 1.0 C10 A:59T401 1.7 44.6 1.0 C9 A:59T401 2.7 39.4 1.0 C11 A:59T401 2.7 37.8 1.0 C14 A:59T401 3.1 35.6 1.0 C24 A:59T401 3.5 32.9 1.0 O A:ALA63 3.7 37.6 1.0 N A:LYS65 3.7 34.9 1.0 CB A:ALA63 3.7 34.3 1.0 C A:ALA63 3.8 35.3 1.0 C15 A:59T401 3.8 38.4 1.0 CB A:LYS65 3.8 39.5 1.0 CG1 A:VAL50 3.9 37.5 1.0 C8 A:59T401 4.0 41.5 1.0 C12 A:59T401 4.0 46.4 1.0 O16 A:59T401 4.0 36.3 1.0 CB A:MET111 4.0 35.9 1.0 N A:ILE64 4.1 37.8 1.0 O A:ILE109 4.1 38.5 1.0 C A:ILE64 4.1 38.3 1.0 CA A:LYS65 4.3 41.5 1.0 CG A:MET111 4.4 39.6 1.0 CA A:ILE64 4.4 37.0 1.0 CA A:ALA63 4.4 35.4 1.0 C13 A:59T401 4.5 45.5 1.0 C23 A:59T401 4.6 33.0 1.0 N A:MET111 4.6 37.7 1.0 SD A:MET111 4.7 56.3 1.0 CG2 A:VAL50 4.8 45.3 1.0 N17 A:59T401 4.8 34.8 1.0 O A:ILE64 4.8 38.8 1.0 CA A:MET111 4.9 36.8 1.0 CE A:LYS65 4.9 44.3 1.0 CB A:VAL50 5.0 47.4 1.0 C A:ILE109 5.0 38.6 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.