Fluorine in PDB 8pav: Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor

The structure of Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor, PDB code: 8pav was solved by A.Friberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.78 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.31, 104.966, 110.188, 90, 90, 90
R / Rfree (%)	17.6 / 21.2

The binding sites of Fluorine atom in the Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor (pdb code 8pav). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor, PDB code: 8pav:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:50.0 occ:0.80 F26 A:XOZ1001 0.0 50.0 0.8 C25 A:XOZ1001 1.3 50.8 0.8 C24 A:XOZ1001 2.3 53.3 0.8 C11 A:XOZ1001 2.3 52.0 0.8 O10 A:XOZ1001 2.8 47.5 0.8 C9 A:XOZ1001 2.9 45.1 0.8 CD2 A:LEU156 3.1 30.3 1.0 C8 A:XOZ1001 3.2 43.9 0.8 CD1 A:LEU156 3.3 30.2 1.0 C15 A:XOZ1001 3.6 58.0 0.8 C12 A:XOZ1001 3.6 54.8 0.8 C1 A:XOZ1001 3.7 42.6 0.8 CG A:LEU156 3.8 29.3 1.0 C14 A:XOZ1001 4.1 56.0 0.8 C7 A:XOZ1001 4.1 43.7 0.8 CA A:GLY108 4.4 32.4 1.0 N A:SER109 4.4 31.2 1.0 C2 A:XOZ1001 4.5 42.2 0.8 C A:GLY108 4.5 31.6 1.0 C5 A:XOZ1001 4.5 40.8 0.8 CB A:LEU156 4.7 29.4 1.0 N16 A:XOZ1001 4.7 60.1 0.8 N6 A:XOZ1001 4.7 38.4 0.8 F13 A:XOZ1001 4.7 57.3 0.8 C27 A:XOZ1001 4.8 44.9 0.8 CB A:SER109 4.9 29.6 1.0 OD2 A:ASP112 4.9 38.5 1.0 C28 A:XOZ1001 5.0 47.7 0.8

Fluorine binding site 2 out of 4 in the Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:57.3 occ:0.80 F13 A:XOZ1001 0.0 57.3 0.8 C12 A:XOZ1001 1.4 54.8 0.8 C11 A:XOZ1001 2.4 52.0 0.8 C14 A:XOZ1001 2.4 56.0 0.8 O10 A:XOZ1001 2.8 47.5 0.8 CB A:VAL44 3.1 48.9 1.0 CG2 A:VAL44 3.2 47.3 1.0 CG1 A:VAL44 3.5 48.6 1.0 O A:HOH1176 3.6 73.9 1.0 C25 A:XOZ1001 3.6 50.8 0.8 CA A:GLY37 3.7 71.2 1.0 C15 A:XOZ1001 3.7 58.0 0.8 C9 A:XOZ1001 3.7 45.1 0.8 N A:GLY37 3.8 68.1 1.0 C A:LEU36 4.0 65.8 1.0 O A:LEU36 4.1 68.8 1.0 C8 A:XOZ1001 4.1 43.9 0.8 C24 A:XOZ1001 4.1 53.3 0.8 CB A:LEU36 4.2 60.2 1.0 CA A:VAL44 4.5 49.8 1.0 C28 A:XOZ1001 4.6 47.7 0.8 O23 A:XOZ1001 4.7 61.2 0.8 C A:GLY37 4.7 73.2 1.0 F26 A:XOZ1001 4.7 50.0 0.8 CA A:LEU36 4.8 62.5 1.0 N16 A:XOZ1001 4.8 60.1 0.8 C1 A:XOZ1001 4.9 42.6 0.8 N A:VAL44 4.9 52.0 1.0 O A:HOH1260 5.0 57.7 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:61.7 occ:0.90 F26 B:XOZ1001 0.0 61.7 0.9 C25 B:XOZ1001 1.4 61.0 0.9 C24 B:XOZ1001 2.4 62.3 0.9 C11 B:XOZ1001 2.4 57.4 0.9 O10 B:XOZ1001 2.7 54.5 0.9 CG2 B:VAL44 3.3 52.1 1.0 CB B:VAL44 3.5 51.8 1.0 C12 B:XOZ1001 3.7 56.4 0.9 C15 B:XOZ1001 3.7 64.7 0.9 CA B:GLY37 3.7 70.9 1.0 C9 B:XOZ1001 3.8 51.0 0.9 CG1 B:VAL44 3.8 52.0 1.0 N B:GLY37 4.0 68.0 1.0 C8 B:XOZ1001 4.1 50.1 0.9 C14 B:XOZ1001 4.1 60.6 0.9 C B:LEU36 4.2 64.9 1.0 O B:LEU36 4.2 68.3 1.0 C B:GLY37 4.5 75.1 1.0 CB B:LEU36 4.6 58.3 1.0 C28 B:XOZ1001 4.7 49.1 0.9 O23 B:XOZ1001 4.7 71.9 0.9 F13 B:XOZ1001 4.8 51.3 0.9 N16 B:XOZ1001 4.8 69.4 0.9 N B:GLU38 4.8 79.4 1.0 CA B:VAL44 4.9 53.3 1.0 C1 B:XOZ1001 5.0 48.3 0.9

Fluorine binding site 4 out of 4 in the Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:51.3 occ:0.90 F13 B:XOZ1001 0.0 51.3 0.9 C12 B:XOZ1001 1.3 56.4 0.9 C14 B:XOZ1001 2.3 60.6 0.9 C11 B:XOZ1001 2.4 57.4 0.9 O10 B:XOZ1001 2.8 54.5 0.9 C9 B:XOZ1001 2.9 51.0 0.9 C8 B:XOZ1001 3.2 50.1 0.9 CD2 B:LEU156 3.2 32.3 1.0 CD1 B:LEU156 3.3 34.0 1.0 C1 B:XOZ1001 3.6 48.3 0.9 C15 B:XOZ1001 3.6 64.7 0.9 C25 B:XOZ1001 3.6 61.0 0.9 CG B:LEU156 3.8 32.8 1.0 C7 B:XOZ1001 4.0 49.9 0.9 C24 B:XOZ1001 4.1 62.3 0.9 CA B:GLY108 4.2 34.4 1.0 C5 B:XOZ1001 4.3 46.5 0.9 C2 B:XOZ1001 4.4 46.3 0.9 C B:GLY108 4.4 34.1 1.0 N B:SER109 4.4 31.5 1.0 N6 B:XOZ1001 4.5 45.1 0.9 CB B:LEU156 4.6 30.8 1.0 N16 B:XOZ1001 4.7 69.4 0.9 C27 B:XOZ1001 4.7 47.6 0.9 F26 B:XOZ1001 4.8 61.7 0.9 O B:CYS105 4.9 35.4 1.0 C28 B:XOZ1001 4.9 49.1 0.9 OD2 B:ASP112 5.0 42.9 1.0

A.Friberg, J.Mowat, R.Offringa. Identification and Optimization of Azaindole Based MAP4K1 Inhibitors and the Discovery of Bay-405 To Be Published.