Fluorine in PDB 8p5h: Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533

All present enzymatic activity of Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533:
2.7.11.1;

The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533, PDB code: 8p5h was solved by T.Battista, M.S.Semrau, A.Heroux, G.Lolli, P.Storici, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.90 / 1.94
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.65, 96.31, 109.19, 90, 90, 90
R / Rfree (%)	17 / 19.3

The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533 also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533 (pdb code 8p5h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533, PDB code: 8p5h:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:32.7 occ:1.00 F27 A:XBJ301 0.0 32.7 1.0 C25 A:XBJ301 1.4 28.4 1.0 C24 A:XBJ301 2.3 27.2 1.0 C26 A:XBJ301 2.4 26.3 1.0 H24 A:XBJ301 2.5 27.6 1.0 H26 A:XBJ301 2.6 26.8 1.0 HE3 A:LYS46 2.6 41.5 1.0 HE3 A:MET92 2.8 33.2 1.0 HE2 A:MET92 2.9 33.1 1.0 CE A:MET92 3.2 33.0 1.0 O A:HOH403 3.3 33.5 1.0 HZ3 A:LYS46 3.3 42.0 1.0 CE A:LYS46 3.3 43.6 1.0 O A:HOH433 3.4 44.0 1.0 HE2 A:LYS46 3.5 41.5 1.0 C23 A:XBJ301 3.6 27.2 1.0 OD1 A:ASP165 3.6 41.7 1.0 C21 A:XBJ301 3.6 25.6 1.0 NZ A:LYS46 3.7 41.2 1.0 SD A:MET92 3.7 34.2 1.0 HB1 A:ALA164 3.8 28.6 1.0 HD11 A:LEU145 3.9 35.0 1.0 HZ2 A:LYS46 3.9 41.9 1.0 HG21 A:VAL30 4.1 27.6 1.0 C22 A:XBJ301 4.1 27.7 1.0 HE1 A:MET92 4.1 33.2 1.0 HG21 A:VAL76 4.2 33.6 1.0 HB2 A:LYS46 4.2 27.3 1.0 H23 A:XBJ301 4.4 27.3 1.0 HG13 A:VAL30 4.4 26.2 1.0 HZ1 A:LYS46 4.5 41.9 1.0 HG13 A:VAL76 4.6 35.9 1.0 H A:ASP165 4.6 25.4 1.0 CD A:LYS46 4.6 37.6 1.0 CD1 A:LEU145 4.7 35.9 1.0 CB A:ALA164 4.7 28.3 1.0 HB2 A:MET92 4.7 27.9 1.0 HG23 A:VAL30 4.7 27.7 1.0 HD2 A:LYS46 4.7 37.3 1.0 HD12 A:LEU145 4.8 34.9 1.0 CG A:ASP165 4.8 49.7 1.0 CG2 A:VAL30 4.8 29.1 1.0 C07 A:XBJ301 4.9 26.9 1.0 HB2 A:ALA164 4.9 28.6 1.0 HD13 A:LEU145 4.9 35.0 1.0 HB3 A:ALA44 4.9 25.4 1.0 HB1 A:ALA44 5.0 25.4 1.0 HB3 A:ALA164 5.0 28.6 1.0

Fluorine binding site 2 out of 2 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kinase Domain of Mutant Human ULK1 in Complex with Compound CCT241533 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:42.1 occ:1.00 F27 B:XBJ301 0.0 42.1 1.0 C25 B:XBJ301 1.4 38.2 1.0 C24 B:XBJ301 2.4 32.5 1.0 C26 B:XBJ301 2.4 40.2 1.0 H24 B:XBJ301 2.5 33.6 1.0 H26 B:XBJ301 2.6 38.7 1.0 HE3 B:MET92 2.8 41.7 1.0 HE3 B:LYS46 2.9 42.5 1.0 HE2 B:MET92 3.0 41.5 1.0 HZ3 B:LYS46 3.2 44.4 1.0 O B:HOH425 3.2 51.6 1.0 O B:HOH433 3.2 36.7 1.0 CE B:MET92 3.2 43.2 1.0 HE2 B:LYS46 3.4 42.5 1.0 CE B:LYS46 3.5 42.2 1.0 HD11 B:LEU145 3.6 35.4 1.0 OD1 B:ASP165 3.6 30.8 0.5 C23 B:XBJ301 3.6 31.2 1.0 C21 B:XBJ301 3.7 35.9 1.0 HB1 B:ALA164 3.7 32.9 1.0 NZ B:LYS46 3.8 45.4 1.0 SD B:MET92 3.8 37.8 1.0 C22 B:XBJ301 4.1 35.4 1.0 HE1 B:MET92 4.1 41.7 1.0 HG21 B:VAL30 4.2 32.5 1.0 HG21 B:VAL76 4.2 34.4 1.0 HZ2 B:LYS46 4.2 44.3 1.0 H23 B:XBJ301 4.4 32.5 1.0 HB2 B:LYS46 4.4 32.1 1.0 CD1 B:LEU145 4.4 36.4 1.0 HZ1 B:LYS46 4.4 44.4 1.0 HG13 B:VAL30 4.5 32.1 1.0 HG13 B:VAL76 4.5 35.5 1.0 HD12 B:LEU145 4.5 35.4 1.0 H B:ASP165 4.6 28.6 1.0 CB B:ALA164 4.6 33.9 1.0 CG B:ASP165 4.7 40.3 0.5 HB2 B:ALA164 4.8 32.9 1.0 HB2 B:MET92 4.8 32.6 1.0 HD13 B:LEU145 4.8 35.4 1.0 HG23 B:VAL30 4.8 32.5 1.0 HB3 B:ALA164 4.8 32.9 1.0 CD B:LYS46 4.8 40.5 1.0 C07 B:XBJ301 4.9 39.2 1.0 HD23 B:LEU145 4.9 36.1 1.0 CG2 B:VAL30 5.0 33.4 1.0 N08 B:XBJ301 5.0 36.5 1.0

T.Battista, M.S.Semrau, G.Lolli, P.Storici. Crystal Structures of ULK1 in Complex with Kcgs Compounds To Be Published.