Fluorine in PDB 8par: Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405

All present enzymatic activity of Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405:
2.7.11.1;

The structure of Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405, PDB code: 8par was solved by M.Schaefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.95 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.723, 100.205, 39.497, 90, 90, 90
R / Rfree (%)	24 / 29.2

The binding sites of Fluorine atom in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405 (pdb code 8par). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405, PDB code: 8par:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:51.7 occ:1.00 F1 A:XON402 0.0 51.7 1.0 C4 A:XON402 1.3 50.2 1.0 C3 A:XON402 2.3 49.2 1.0 C5 A:XON402 2.4 47.4 1.0 O1 A:XON402 2.7 45.9 1.0 CB A:VAL31 3.3 49.8 1.0 CG2 A:VAL31 3.4 48.0 1.0 CG1 A:VAL31 3.4 48.8 1.0 O A:LEU23 3.6 47.9 1.0 C12 A:XON402 3.6 45.7 1.0 C6 A:XON402 3.6 47.8 1.0 C2 A:XON402 3.6 45.0 1.0 C A:LEU23 3.6 51.6 1.0 CA A:GLY24 3.7 51.1 1.0 CB A:LEU23 3.8 55.0 1.0 N A:GLY24 3.8 51.3 1.0 C13 A:XON402 3.9 45.6 1.0 CB A:TYR28 4.0 59.8 1.0 F5 A:XON402 4.1 54.9 1.0 C11 A:XON402 4.1 44.7 1.0 CA A:LEU23 4.4 53.5 1.0 CG A:TYR28 4.4 54.8 1.0 CD2 A:TYR28 4.6 53.6 1.0 CA A:VAL31 4.7 53.2 1.0 F2 A:XON402 4.7 44.8 1.0 O2 A:XON402 4.8 51.5 1.0 C1 A:XON402 4.8 44.1 1.0 N1 A:XON402 4.8 46.4 1.0

Fluorine binding site 2 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:44.8 occ:1.00 F2 A:XON402 0.0 44.8 1.0 C12 A:XON402 1.3 45.7 1.0 C11 A:XON402 2.3 44.7 1.0 C3 A:XON402 2.4 49.2 1.0 O1 A:XON402 2.8 45.9 1.0 C2 A:XON402 3.1 45.0 1.0 CD2 A:LEU144 3.1 39.4 1.0 C13 A:XON402 3.5 45.6 1.0 C4 A:XON402 3.6 50.2 1.0 C6 A:XON402 3.6 47.8 1.0 CE2 A:TYR28 3.7 50.5 1.0 C1 A:XON402 3.9 44.1 1.0 CD1 A:LEU144 3.9 40.6 1.0 C19 A:XON402 3.9 49.0 1.0 CA A:GLY97 4.1 40.2 1.0 CG A:LEU144 4.1 39.0 1.0 CD2 A:TYR28 4.1 53.6 1.0 C5 A:XON402 4.1 47.4 1.0 C A:GLY97 4.1 38.2 1.0 N A:SER98 4.2 36.3 1.0 CZ A:TYR28 4.4 50.4 1.0 C14 A:XON402 4.5 47.1 1.0 C17 A:XON402 4.5 46.0 1.0 OH A:TYR28 4.7 46.6 1.0 C18 A:XON402 4.7 50.4 1.0 F1 A:XON402 4.7 51.7 1.0 N1 A:XON402 4.7 46.4 1.0 O A:GLY97 4.7 40.1 1.0 C15 A:XON402 4.7 44.5 1.0 CB A:SER98 4.8 34.8 1.0 OD2 A:ASP101 4.8 36.0 1.0 CB A:LEU144 4.9 38.6 1.0 CA A:SER98 4.9 34.6 1.0 CG A:TYR28 5.0 54.8 1.0

Fluorine binding site 3 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:64.0 occ:1.00 F3 A:XON402 0.0 64.0 1.0 C21 A:XON402 1.3 55.6 1.0 F4 A:XON402 2.1 59.0 1.0 F5 A:XON402 2.1 54.9 1.0 C18 A:XON402 2.4 50.4 1.0 C19 A:XON402 2.8 49.0 1.0 C20 A:XON402 2.8 49.7 1.0 CD A:LYS46 3.5 66.1 1.0 C17 A:XON402 3.6 46.0 1.0 CE1 A:PHE156 3.7 106.3 1.0 CD1 A:PHE156 3.8 103.7 1.0 CB A:LYS46 4.1 63.7 1.0 CE A:MET91 4.2 68.5 1.0 CG2 A:VAL31 4.3 48.0 1.0 CG A:LYS46 4.4 66.6 1.0 O1 A:XON402 4.4 45.9 1.0 C16 A:XON402 4.5 43.6 1.0 C1 A:XON402 4.6 44.1 1.0 NZ A:LYS46 4.6 74.5 1.0 CE A:LYS46 4.7 70.6 1.0 O A:TYR28 4.8 64.5 1.0 CZ A:PHE156 5.0 106.6 1.0 C2 A:XON402 5.0 45.0 1.0

Fluorine binding site 4 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


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 Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:59.0 occ:1.00 F4 A:XON402 0.0 59.0 1.0 C21 A:XON402 1.3 55.6 1.0 F3 A:XON402 2.1 64.0 1.0 F5 A:XON402 2.1 54.9 1.0 C18 A:XON402 2.3 50.4 1.0 CE A:MET91 2.8 68.5 1.0 C17 A:XON402 2.9 46.0 1.0 C20 A:XON402 3.2 49.7 1.0 C16 A:XON402 3.3 43.6 1.0 C19 A:XON402 3.6 49.0 1.0 CB A:LYS46 3.7 63.7 1.0 C1 A:XON402 3.9 44.1 1.0 SD A:MET91 4.0 70.1 1.0 N4 A:XON402 4.4 42.6 1.0 CD A:LYS46 4.4 66.1 1.0 CG A:LYS46 4.6 66.6 1.0 CB A:MET91 4.7 66.2 1.0 C15 A:XON402 4.7 44.5 1.0 CB A:ALA44 4.7 54.7 1.0 O1 A:XON402 4.7 45.9 1.0 N A:LYS46 4.7 61.1 1.0 C2 A:XON402 4.7 45.0 1.0 CA A:LYS46 4.7 63.9 1.0 CG1 A:VAL31 4.8 48.8 1.0 CG A:MET91 4.8 67.7 1.0 CG2 A:VAL31 4.8 48.0 1.0

Fluorine binding site 5 out of 5 in the Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human MAP4K1 with An Inhibitor, Bay-405 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:54.9 occ:1.00 F5 A:XON402 0.0 54.9 1.0 C21 A:XON402 1.3 55.6 1.0 F4 A:XON402 2.1 59.0 1.0 F3 A:XON402 2.1 64.0 1.0 C18 A:XON402 2.4 50.4 1.0 C17 A:XON402 2.8 46.0 1.0 O1 A:XON402 3.0 45.9 1.0 CG2 A:VAL31 3.2 48.0 1.0 C1 A:XON402 3.2 44.1 1.0 CG1 A:VAL31 3.2 48.8 1.0 C19 A:XON402 3.3 49.0 1.0 C2 A:XON402 3.4 45.0 1.0 C20 A:XON402 3.7 49.7 1.0 CB A:VAL31 3.8 49.8 1.0 C16 A:XON402 3.9 43.6 1.0 F1 A:XON402 4.1 51.7 1.0 C3 A:XON402 4.2 49.2 1.0 CB A:LYS46 4.2 63.7 1.0 C15 A:XON402 4.3 44.5 1.0 C13 A:XON402 4.5 45.6 1.0 C4 A:XON402 4.6 50.2 1.0 N4 A:XON402 4.7 42.6 1.0 CB A:ALA44 4.7 54.7 1.0 CD A:LYS46 4.7 66.1 1.0 CE A:MET91 4.9 68.5 1.0 CA A:LYS46 4.9 63.9 1.0

J.Mowat, R.Carretero, G.Leder, N.Aiguabella Font, R.Neuhaus, S.Berndt, J.Guenther, A.Friberg, M.Schaefer, H.Briem, M.Raschke, H.Miyatake Ondozabal, B.Buchmann, U.Boemer, I.Hartung, R.Offringa. Identification and Optimization of Azaindole Based MAP4K1 Inhibitors and the Discovery of Bay-405 To Be Published.