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

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

Resolution Low / High (Å)	48.98 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.447, 105.627, 110.563, 90, 90, 90
R / Rfree (%)	19.5 / 22.6

The binding sites of Fluorine atom in the Crystal Structure of MST1 with A MAP4K1 Smol Inhibitor (pdb code 8paw). 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: 8paw:
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:F402 b:45.9 occ:1.00 F26 A:XQL402 0.0 45.9 1.0 C25 A:XQL402 1.3 45.8 1.0 C11 A:XQL402 2.3 44.1 1.0 C24 A:XQL402 2.4 47.7 1.0 O10 A:XQL402 2.7 41.4 1.0 CB A:VAL44 3.3 41.4 1.0 CA A:GLY37 3.5 52.1 1.0 N A:GLY37 3.5 48.7 1.0 CG1 A:VAL44 3.5 40.6 1.0 C A:LEU36 3.6 46.4 1.0 C12 A:XQL402 3.6 43.1 1.0 CG2 A:VAL44 3.6 42.6 1.0 O A:LEU36 3.6 46.3 1.0 C15 A:XQL402 3.6 49.0 1.0 C9 A:XQL402 3.7 39.3 1.0 CB A:LEU36 3.9 43.1 1.0 C14 A:XQL402 4.1 46.0 1.0 C8 A:XQL402 4.1 37.7 1.0 C31 A:XQL402 4.3 49.7 1.0 CA A:LEU36 4.4 45.8 1.0 C A:GLY37 4.5 56.0 1.0 CA A:VAL44 4.6 41.6 1.0 F13 A:XQL402 4.6 41.5 1.0 O23 A:XQL402 4.7 56.8 1.0 N16 A:XQL402 4.8 51.1 1.0 O A:VAL44 4.8 41.5 1.0 C1 A:XQL402 4.9 39.6 1.0 O A:GLY37 4.9 54.4 1.0 C A:VAL44 5.0 42.3 1.0

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:F402 b:41.5 occ:1.00 F13 A:XQL402 0.0 41.5 1.0 C12 A:XQL402 1.3 43.1 1.0 C11 A:XQL402 2.3 44.1 1.0 C14 A:XQL402 2.4 46.0 1.0 O10 A:XQL402 2.7 41.4 1.0 C9 A:XQL402 2.9 39.3 1.0 C8 A:XQL402 3.2 37.7 1.0 CD2 A:LEU156 3.3 30.4 1.0 CD1 A:LEU156 3.5 30.2 1.0 C25 A:XQL402 3.6 45.8 1.0 C15 A:XQL402 3.6 49.0 1.0 C1 A:XQL402 3.7 39.6 1.0 CG A:LEU156 4.0 29.2 1.0 C24 A:XQL402 4.1 47.7 1.0 C7 A:XQL402 4.2 37.5 1.0 CA A:GLY108 4.2 33.6 1.0 C2 A:XQL402 4.4 41.3 1.0 N A:SER109 4.5 32.6 1.0 C5 A:XQL402 4.5 39.5 1.0 C A:GLY108 4.5 32.9 1.0 C31 A:XQL402 4.6 49.7 1.0 F26 A:XQL402 4.6 45.9 1.0 N16 A:XQL402 4.7 51.1 1.0 C27 A:XQL402 4.7 46.7 1.0 N6 A:XQL402 4.7 37.4 1.0 CB A:LEU156 4.8 29.7 1.0 OD2 A:ASP112 4.9 39.5 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:45.4 occ:1.00 F26 B:XQL1001 0.0 45.4 1.0 C25 B:XQL1001 1.3 44.3 1.0 C11 B:XQL1001 2.3 42.2 1.0 C24 B:XQL1001 2.4 45.9 1.0 O10 B:XQL1001 2.7 41.7 1.0 CB B:VAL44 3.4 40.6 1.0 CG2 B:VAL44 3.5 41.2 1.0 CA B:GLY37 3.5 55.7 1.0 O B:LEU36 3.6 51.8 1.0 C12 B:XQL1001 3.6 42.2 1.0 CG1 B:VAL44 3.6 39.5 1.0 C15 B:XQL1001 3.6 48.2 1.0 N B:GLY37 3.7 53.1 1.0 C B:LEU36 3.7 52.1 1.0 C9 B:XQL1001 3.8 40.2 1.0 C14 B:XQL1001 4.1 44.8 1.0 CB B:LEU36 4.1 49.8 1.0 C8 B:XQL1001 4.1 39.1 1.0 C31 B:XQL1001 4.4 41.8 1.0 CA B:LEU36 4.5 51.1 1.0 F13 B:XQL1001 4.6 41.3 1.0 C B:GLY37 4.7 60.3 1.0 CA B:VAL44 4.8 42.6 1.0 N16 B:XQL1001 4.8 51.6 1.0 O23 B:XQL1001 4.9 54.2 1.0 C1 B:XQL1001 5.0 39.3 1.0

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:41.3 occ:1.00 F13 B:XQL1001 0.0 41.3 1.0 C12 B:XQL1001 1.3 42.2 1.0 C11 B:XQL1001 2.3 42.2 1.0 C14 B:XQL1001 2.4 44.8 1.0 O10 B:XQL1001 2.8 41.7 1.0 C9 B:XQL1001 3.0 40.2 1.0 C8 B:XQL1001 3.2 39.1 1.0 CD2 B:LEU156 3.4 30.3 1.0 CD1 B:LEU156 3.5 31.8 1.0 C25 B:XQL1001 3.6 44.3 1.0 C15 B:XQL1001 3.7 48.2 1.0 C1 B:XQL1001 3.7 39.3 1.0 CG B:LEU156 4.0 30.6 1.0 C7 B:XQL1001 4.1 39.2 1.0 C24 B:XQL1001 4.1 45.9 1.0 CA B:GLY108 4.2 37.1 1.0 C B:GLY108 4.5 35.9 1.0 N B:SER109 4.5 33.5 1.0 C2 B:XQL1001 4.5 39.3 1.0 C5 B:XQL1001 4.5 38.0 1.0 N6 B:XQL1001 4.6 37.2 1.0 F26 B:XQL1001 4.6 45.4 1.0 N16 B:XQL1001 4.7 51.6 1.0 C27 B:XQL1001 4.8 40.3 1.0 CB B:LEU156 4.8 29.4 1.0 C31 B:XQL1001 4.8 41.8 1.0 OD2 B:ASP112 4.9 40.2 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.