Fluorine in PDB 8bzi: Human MST3 (STK24) Kinase in Complex with Inhibitor MR39

All present enzymatic activity of Human MST3 (STK24) Kinase in Complex with Inhibitor MR39:
2.7.11.1;

The structure of Human MST3 (STK24) Kinase in Complex with Inhibitor MR39, PDB code: 8bzi was solved by D.I.Balourdas, M.Rak, R.Tesch, S.Knapp, A.C.Joerger, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.50 / 1.72
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.788, 58.749, 61.465, 90, 93.05, 90
R / Rfree (%)	15.2 / 19.6

The binding sites of Fluorine atom in the Human MST3 (STK24) Kinase in Complex with Inhibitor MR39 (pdb code 8bzi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human MST3 (STK24) Kinase in Complex with Inhibitor MR39, PDB code: 8bzi:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human MST3 (STK24) Kinase in Complex with Inhibitor MR39


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human MST3 (STK24) Kinase in Complex with Inhibitor MR39 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:38.6 occ:0.65 F A:SJL401 0.0 38.6 0.7 C8 A:SJL401 1.4 34.2 0.7 C16 A:SJL401 1.4 37.3 0.3 C7 A:SJL401 2.3 31.4 0.7 C17 A:SJL401 2.4 37.5 0.3 C9 A:SJL401 2.4 30.2 0.7 C9 A:SJL401 2.4 36.2 0.3 F1 A:SJL401 2.6 40.1 0.3 C10 A:SJL401 2.9 32.0 0.7 C10 A:SJL401 2.9 36.7 0.3 C11 A:SJL401 3.2 37.9 0.3 C11 A:SJL401 3.2 34.9 0.7 N A:ASP174 3.3 34.8 1.0 OE2 A:GLU82 3.5 53.1 1.0 C16 A:SJL401 3.6 29.9 0.7 C6 A:SJL401 3.6 27.5 0.7 CD1 A:LEU86 3.6 43.3 1.0 C6 A:SJL401 3.6 34.6 0.3 C8 A:SJL401 3.6 36.3 0.3 CA A:ASP174 3.7 35.0 1.0 CE A:MET111 3.8 30.5 1.0 N2 A:SJL401 3.9 33.2 0.7 N2 A:SJL401 3.9 36.8 0.3 OD1 A:ASP174 4.0 50.8 1.0 C17 A:SJL401 4.1 30.1 0.7 C7 A:SJL401 4.1 35.2 0.3 CG A:ASP174 4.1 47.7 1.0 C12 A:SJL401 4.3 38.1 0.3 C12 A:SJL401 4.3 35.0 0.7 OD2 A:ASP174 4.5 51.7 1.0 C A:ALA173 4.5 34.0 1.0 CD A:GLU82 4.5 52.7 1.0 CB A:ASP174 4.5 39.1 1.0 SD A:MET111 4.6 32.5 1.0 O A:HOH581 4.6 54.5 1.0 F A:SJL401 4.8 37.0 0.3 CA A:ALA173 4.8 31.6 1.0 C14 A:SJL401 4.8 33.8 0.7 CB A:ALA173 4.8 29.3 1.0 C14 A:SJL401 4.8 37.0 0.3 C5 A:SJL401 4.8 26.3 0.7 CG A:MET111 4.8 31.1 1.0 C5 A:SJL401 4.9 32.2 0.3 C A:ASP174 4.9 33.4 1.0 CG A:LEU86 4.9 40.1 1.0 N A:PHE175 4.9 30.0 1.0 O A:HOH502 5.0 37.9 1.0 CD2 A:LEU86 5.0 37.6 1.0

Fluorine binding site 2 out of 4 in the Human MST3 (STK24) Kinase in Complex with Inhibitor MR39


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human MST3 (STK24) Kinase in Complex with Inhibitor MR39 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:37.0 occ:0.35 F A:SJL401 0.0 37.0 0.3 C8 A:SJL401 1.3 36.3 0.3 C16 A:SJL401 1.4 29.9 0.7 C7 A:SJL401 2.3 35.2 0.3 C9 A:SJL401 2.3 36.2 0.3 C9 A:SJL401 2.4 30.2 0.7 C17 A:SJL401 2.4 30.1 0.7 F1 A:SJL401 2.8 35.4 0.7 C10 A:SJL401 2.8 32.0 0.7 C10 A:SJL401 2.8 36.7 0.3 CB A:LYS65 2.9 28.9 1.0 N2 A:SJL401 3.1 33.2 0.7 N2 A:SJL401 3.1 36.8 0.3 CD A:LYS65 3.3 31.9 1.0 CE A:LYS65 3.4 29.1 1.0 C16 A:SJL401 3.6 37.3 0.3 C6 A:SJL401 3.6 34.6 0.3 CG2 A:ILE109 3.6 31.6 1.0 C8 A:SJL401 3.6 34.2 0.7 C11 A:SJL401 3.7 34.9 0.7 CG A:LYS65 3.7 30.8 1.0 C6 A:SJL401 3.7 27.5 0.7 C11 A:SJL401 3.7 37.9 0.3 CB A:ILE109 3.8 29.4 1.0 CG A:MET111 3.9 31.1 1.0 NZ A:LYS65 3.9 30.6 1.0 C17 A:SJL401 4.0 37.5 0.3 C14 A:SJL401 4.1 33.8 0.7 CA A:LYS65 4.1 28.7 1.0 C14 A:SJL401 4.1 37.0 0.3 C7 A:SJL401 4.2 31.4 0.7 N A:LYS65 4.2 28.0 1.0 O A:ILE109 4.3 28.7 1.0 CD1 A:ILE109 4.3 30.3 1.0 C12 A:SJL401 4.6 35.0 0.7 C12 A:SJL401 4.6 38.1 0.3 CG1 A:ILE109 4.7 28.1 1.0 SD A:MET111 4.7 32.5 1.0 F A:SJL401 4.8 38.6 0.7 C13 A:SJL401 4.8 34.8 0.7 C A:ILE109 4.8 27.9 1.0 C13 A:SJL401 4.8 37.6 0.3 C5 A:SJL401 4.8 32.2 0.3 CA A:ILE109 4.9 29.4 1.0 C5 A:SJL401 4.9 26.3 0.7 C15 A:SJL401 4.9 34.4 0.7 C15 A:SJL401 5.0 37.2 0.3

Fluorine binding site 3 out of 4 in the Human MST3 (STK24) Kinase in Complex with Inhibitor MR39


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human MST3 (STK24) Kinase in Complex with Inhibitor MR39 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:35.4 occ:0.65 F1 A:SJL401 0.0 35.4 0.7 C7 A:SJL401 1.3 35.2 0.3 C17 A:SJL401 1.4 30.1 0.7 C6 A:SJL401 2.3 34.6 0.3 C16 A:SJL401 2.3 29.9 0.7 C6 A:SJL401 2.3 27.5 0.7 C8 A:SJL401 2.3 36.3 0.3 C5 A:SJL401 2.7 32.2 0.3 F A:SJL401 2.8 37.0 0.3 C5 A:SJL401 2.8 26.3 0.7 O A:SJL401 3.1 33.7 0.3 C18 A:SJL401 3.1 32.9 0.3 O A:SJL401 3.1 31.9 0.7 C18 A:SJL401 3.2 29.4 0.7 CG1 A:VAL50 3.3 30.2 1.0 CG2 A:VAL50 3.4 31.4 1.0 C17 A:SJL401 3.5 37.5 0.3 C4 A:SJL401 3.6 30.7 0.3 C7 A:SJL401 3.6 31.4 0.7 CB A:LYS65 3.6 28.9 1.0 C9 A:SJL401 3.6 36.2 0.3 C9 A:SJL401 3.6 30.2 0.7 C4 A:SJL401 3.7 25.2 0.7 CE A:LYS65 3.9 29.1 1.0 CB A:VAL50 3.9 32.1 1.0 C16 A:SJL401 4.0 37.3 0.3 N A:LYS65 4.1 28.0 1.0 C8 A:SJL401 4.1 34.2 0.7 CG A:MET111 4.2 31.1 1.0 N3 A:SJL401 4.2 32.9 0.3 N3 A:SJL401 4.3 30.2 0.7 CA A:LYS65 4.3 28.7 1.0 O A:HOH502 4.3 37.9 1.0 CB A:ALA63 4.4 25.4 1.0 C A:ILE64 4.5 27.9 1.0 CG A:LYS65 4.6 30.8 1.0 F1 A:SJL401 4.6 40.1 0.3 CD A:LYS65 4.6 31.9 1.0 C3 A:SJL401 4.6 30.1 0.3 C3 A:SJL401 4.7 25.2 0.7 NZ A:LYS65 4.7 30.6 1.0 CB A:MET111 4.7 28.5 1.0 C A:ALA63 4.8 27.3 1.0 C10 A:SJL401 4.8 32.0 0.7 O A:ALA63 4.8 31.0 1.0 C10 A:SJL401 4.9 36.7 0.3 N A:ILE64 4.9 26.6 1.0 C23 A:SJL401 4.9 30.9 0.3 C23 A:SJL401 4.9 26.7 0.7 O A:ILE64 5.0 29.6 1.0 CA A:VAL50 5.0 34.0 1.0

Fluorine binding site 4 out of 4 in the Human MST3 (STK24) Kinase in Complex with Inhibitor MR39


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human MST3 (STK24) Kinase in Complex with Inhibitor MR39 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.1 occ:0.35 F1 A:SJL401 0.0 40.1 0.3 C7 A:SJL401 1.2 31.4 0.7 C17 A:SJL401 1.4 37.5 0.3 C8 A:SJL401 2.3 34.2 0.7 C6 A:SJL401 2.3 27.5 0.7 C16 A:SJL401 2.3 37.3 0.3 C6 A:SJL401 2.4 34.6 0.3 F A:SJL401 2.6 38.6 0.7 C5 A:SJL401 2.8 26.3 0.7 C5 A:SJL401 2.8 32.2 0.3 OD2 A:ASP174 3.2 51.7 1.0 CB A:ALA173 3.3 29.3 1.0 C4 A:SJL401 3.3 25.2 0.7 C4 A:SJL401 3.3 30.7 0.3 C17 A:SJL401 3.5 30.1 0.7 N A:ASP174 3.5 34.8 1.0 C9 A:SJL401 3.5 30.2 0.7 C7 A:SJL401 3.6 35.2 0.3 C9 A:SJL401 3.6 36.2 0.3 CG A:ASP174 3.7 47.7 1.0 C18 A:SJL401 3.7 29.4 0.7 C18 A:SJL401 3.7 32.9 0.3 C16 A:SJL401 4.0 29.9 0.7 OD1 A:ASP174 4.0 50.8 1.0 CA A:ALA173 4.0 31.6 1.0 C8 A:SJL401 4.0 36.3 0.3 O A:SJL401 4.1 31.9 0.7 O A:SJL401 4.1 33.7 0.3 C A:ALA173 4.3 34.0 1.0 O A:HOH502 4.3 37.9 1.0 CA A:ASP174 4.3 35.0 1.0 C3 A:SJL401 4.4 30.1 0.3 CE A:MET111 4.4 30.5 1.0 C3 A:SJL401 4.4 25.2 0.7 CB A:ASP174 4.5 39.1 1.0 CD1 A:LEU163 4.6 28.2 1.0 F1 A:SJL401 4.6 35.4 0.7 N3 A:SJL401 4.6 32.9 0.3 N3 A:SJL401 4.7 30.2 0.7 C10 A:SJL401 4.8 32.0 0.7 C10 A:SJL401 4.8 36.7 0.3 C23 A:SJL401 5.0 30.9 0.3 C23 A:SJL401 5.0 26.7 0.7

D.I.Balourdas, M.Rak, R.Tesch, S.Knapp, A.C.Joerger, Structural Genomics Consortium (Sgc). Human MST3 (STK24) Kinase in Complex with Inhibitor MR39 To Be Published.