Chlorine in PDB 7b36: MST4 in Complex with Compound G-5555

All present enzymatic activity of MST4 in Complex with Compound G-5555:
2.7.11.1;

The structure of MST4 in Complex with Compound G-5555, PDB code: 7b36 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)	46.47 / 2.11
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.749, 53.186, 93.518, 90.00, 96.36, 90.00
R / Rfree (%)	20.1 / 24.4

The binding sites of Chlorine atom in the MST4 in Complex with Compound G-5555 (pdb code 7b36). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the MST4 in Complex with Compound G-5555, PDB code: 7b36:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the MST4 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 MST4 in Complex with Compound G-5555 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:56.6 occ:1.00 CL1 A:59T703 0.0 56.6 1.0 C10 A:59T703 1.7 51.9 1.0 C9 A:59T703 2.7 47.9 1.0 C11 A:59T703 2.7 42.0 1.0 C14 A:59T703 3.1 28.5 1.0 C24 A:59T703 3.5 32.2 1.0 CB A:LYS53 3.7 45.7 1.0 N A:LYS53 3.7 54.1 1.0 O A:ALA51 3.8 42.1 1.0 C15 A:59T703 3.8 30.1 1.0 CB A:ALA51 3.8 41.7 1.0 C A:ALA51 3.9 44.0 1.0 CG1 A:VAL38 3.9 36.7 1.0 C12 A:59T703 4.0 52.0 1.0 C8 A:59T703 4.0 56.2 1.0 C A:ILE52 4.0 47.2 1.0 O16 A:59T703 4.1 38.2 1.0 N A:ILE52 4.1 37.1 1.0 CB A:MET99 4.1 35.4 1.0 O A:ILE97 4.2 54.6 1.0 CA A:LYS53 4.3 50.0 1.0 CA A:ILE52 4.4 40.4 1.0 CG A:MET99 4.5 51.8 1.0 C13 A:59T703 4.5 57.2 1.0 CA A:ALA51 4.5 39.9 1.0 C23 A:59T703 4.6 35.6 1.0 O A:ILE52 4.6 45.9 1.0 CG2 A:VAL38 4.7 48.8 1.0 N A:MET99 4.7 36.1 1.0 SD A:MET99 4.8 61.5 1.0 N17 A:59T703 4.8 28.2 1.0 CB A:VAL38 4.9 45.1 1.0 CG A:LYS53 5.0 46.8 1.0

Chlorine binding site 2 out of 3 in the MST4 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 2 of MST4 in Complex with Compound G-5555 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl704 b:98.4 occ:1.00 O A:LEU287 2.8 38.7 1.0 O A:LEU110 2.8 40.0 1.0 NE A:ARG290 2.9 36.0 1.0 NH2 A:ARG290 3.1 34.9 1.0 CZ A:ARG290 3.4 41.4 1.0 N A:PHE291 3.6 40.0 1.0 C A:LEU287 3.6 43.7 1.0 C A:LEU110 3.7 39.2 1.0 CA A:LEU110 3.8 35.7 1.0 CB A:ARG290 3.8 38.4 1.0 CA A:LEU287 3.8 38.1 1.0 CB A:PHE291 3.8 45.2 1.0 CB A:LEU110 3.9 29.8 1.0 CB A:LEU287 3.9 38.6 1.0 CB A:ALA113 4.0 52.5 1.0 CG A:ARG290 4.0 37.0 1.0 CD A:ARG290 4.0 42.8 1.0 CA A:PHE291 4.1 43.7 1.0 CD2 A:LEU110 4.2 38.8 1.0 CD2 A:LEU287 4.3 41.8 1.0 C A:ARG290 4.3 41.4 1.0 CG A:LEU110 4.6 36.4 1.0 CA A:ARG290 4.6 44.7 1.0 CE1 A:PHE116 4.7 48.4 1.0 N A:ILE288 4.7 41.8 1.0 CG A:LEU287 4.7 37.7 1.0 NH1 A:ARG290 4.8 41.5 1.0 CA A:ALA113 4.9 47.7 1.0 CG A:PHE291 4.9 51.9 1.0 N A:LEU111 4.9 31.6 1.0 N A:ALA113 5.0 41.6 1.0

Chlorine binding site 3 out of 3 in the MST4 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 3 of MST4 in Complex with Compound G-5555 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:60.8 occ:1.00 CL1 C:59T502 0.0 60.8 1.0 C10 C:59T502 1.7 59.5 1.0 C9 C:59T502 2.7 52.5 1.0 C11 C:59T502 2.7 53.3 1.0 C14 C:59T502 3.1 38.0 1.0 C24 C:59T502 3.5 33.9 1.0 CG C:MET99 3.5 53.6 1.0 N C:LYS53 3.6 51.1 1.0 CB C:ALA51 3.7 40.5 1.0 CB C:LYS53 3.8 56.2 1.0 C C:ALA51 3.9 47.6 1.0 C15 C:59T502 3.9 33.8 1.0 CB C:MET99 3.9 38.3 1.0 O C:ALA51 3.9 44.0 1.0 N C:ILE52 3.9 46.0 1.0 CG1 C:VAL38 4.0 40.0 1.0 C C:ILE52 4.0 48.2 1.0 C8 C:59T502 4.0 53.4 1.0 C12 C:59T502 4.0 58.5 1.0 O16 C:59T502 4.1 37.8 1.0 O C:ILE97 4.1 51.0 1.0 CA C:LYS53 4.2 49.8 1.0 CA C:ILE52 4.3 44.1 1.0 CA C:ALA51 4.4 41.3 1.0 C13 C:59T502 4.5 54.8 1.0 C23 C:59T502 4.6 33.1 1.0 CE C:LYS53 4.6 45.8 1.0 O C:ILE52 4.6 46.9 1.0 N C:MET99 4.6 40.2 1.0 N17 C:59T502 4.8 38.6 1.0 CA C:MET99 4.9 43.1 1.0 C C:ILE97 5.0 52.3 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.