Magnesium in PDB 8p5l: Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307

All present enzymatic activity of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307:
2.7.11.1;

The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307, PDB code: 8p5l 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)	111.26 / 1.84
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	152.6, 152.6, 206.14, 90, 90, 120
R / Rfree (%)	17.6 / 21.1

The binding sites of Magnesium atom in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307 (pdb code 8p5l). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307, PDB code: 8p5l:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:31.9 occ:1.00 H A:ASP199 2.0 20.2 1.0 HB2 A:TYR198 2.7 18.2 1.0 OE2 A:GLU191 2.7 21.9 1.0 OD1 A:ASP199 2.9 21.9 1.0 N A:ASP199 2.9 19.1 1.0 HA A:TYR198 2.9 19.9 1.0 HB2 A:HIS263 3.0 24.6 1.0 HG3 A:GLU191 3.1 21.9 1.0 H A:ALA202 3.1 19.2 1.0 HB3 A:HIS263 3.2 24.6 1.0 HB2 A:ALA202 3.3 19.6 1.0 HB2 A:LYS201 3.3 22.7 1.0 CB A:HIS263 3.4 25.1 1.0 CB A:TYR198 3.5 17.5 1.0 CA A:TYR198 3.5 20.2 1.0 N A:ALA202 3.6 19.2 1.0 HH12 A:ARG266 3.6 18.9 1.0 CD A:GLU191 3.6 23.0 1.0 O A:ASP199 3.6 19.2 1.0 CG A:HIS263 3.6 25.8 1.0 CG A:ASP199 3.7 30.2 1.0 C A:TYR198 3.7 21.3 1.0 HB3 A:TYR198 3.8 18.1 1.0 CG A:GLU191 3.8 21.3 1.0 CA A:ASP199 3.9 21.4 1.0 H A:LYS201 3.9 19.1 1.0 C A:ASP199 3.9 19.8 1.0 HG2 A:GLU191 4.1 21.8 1.0 CD2 A:HIS263 4.1 30.7 1.0 CB A:ALA202 4.1 19.7 1.0 ND1 A:HIS263 4.1 26.8 1.0 HA A:ALA202 4.1 19.3 1.0 HE3 A:MET177 4.2 26.1 0.5 C A:LYS201 4.2 19.3 1.0 CA A:ALA202 4.2 19.4 1.0 CB A:LYS201 4.2 22.2 1.0 CB A:ASP199 4.3 23.1 1.0 HD1 A:HIS263 4.3 26.9 0.0 N A:LYS201 4.3 18.1 1.0 HD2 A:HIS263 4.3 29.6 1.0 NH1 A:ARG266 4.4 18.6 1.0 OD2 A:ASP199 4.4 29.1 1.0 CA A:LYS201 4.4 19.3 1.0 HD1 A:TYR198 4.5 18.5 1.0 HB3 A:ALA202 4.5 19.6 1.0 HB3 A:ASP199 4.6 24.1 1.0 HH11 A:ARG266 4.6 18.9 1.0 HB3 A:LYS201 4.7 22.7 1.0 O A:HOH407 4.7 41.0 1.0 HA A:ASP199 4.7 20.9 1.0 CG A:TYR198 4.7 17.6 1.0 OE1 A:GLU191 4.7 21.6 1.0 CE1 A:HIS263 4.8 29.3 1.0 NE2 A:HIS263 4.8 31.4 1.0 HB1 A:ALA202 4.8 19.6 1.0 N A:TYR198 4.8 19.9 1.0 HE1 A:MET177 4.9 28.1 0.5 CA A:HIS263 4.9 22.5 1.0 N A:GLY200 4.9 20.8 1.0 O A:TYR198 4.9 22.5 1.0 O A:HIS197 5.0 21.7 1.0 HA A:HIS263 5.0 22.8 1.0

Magnesium binding site 2 out of 4 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:30.7 occ:1.00 H A:PHE168 2.2 22.8 1.0 HA A:PHE166 2.5 21.2 1.0 O A:ASP165 2.7 22.3 1.0 HB2 A:PHE168 2.8 21.6 0.5 O A:HIS136 2.8 18.1 1.0 HB2 A:PHE168 2.8 21.9 0.5 N A:PHE168 3.0 22.5 1.0 H A:ALA169 3.0 19.9 1.0 CA A:PHE166 3.3 21.3 1.0 C A:PHE166 3.3 19.9 1.0 N A:ALA169 3.3 20.3 1.0 HB2 A:ALA169 3.4 18.9 1.0 H A:GLY167 3.4 21.9 1.0 N A:GLY167 3.4 22.7 1.0 CE1 A:HIS136 3.5 18.6 1.0 CA A:PHE168 3.5 21.8 0.5 HB3 A:ASP138 3.5 23.6 1.0 CA A:PHE168 3.5 21.9 0.5 CB A:PHE168 3.5 21.0 0.5 HE1 A:HIS136 3.6 18.5 1.0 CB A:PHE168 3.6 21.4 0.5 HD2 A:PHE168 3.6 26.8 0.5 ND1 A:HIS136 3.6 18.1 1.0 C A:PHE168 3.6 20.4 1.0 C A:ASP165 3.7 23.5 1.0 HB2 A:ASP138 3.7 23.6 1.0 HD1 A:HIS136 3.7 18.2 0.0 O A:PHE166 3.8 20.8 1.0 C A:HIS136 3.8 18.7 1.0 N A:PHE166 3.9 22.7 1.0 H A:ASP138 3.9 21.2 1.0 NE2 A:HIS136 4.0 18.3 1.0 C A:GLY167 4.0 25.2 1.0 CB A:ASP138 4.1 22.5 1.0 CA A:ALA169 4.1 18.3 1.0 HA A:ALA169 4.1 19.5 1.0 CB A:ALA169 4.1 19.1 1.0 CG A:HIS136 4.1 18.6 1.0 O A:HOH417 4.1 57.3 1.0 HA A:HIS136 4.2 18.5 1.0 HB3 A:PHE168 4.2 21.5 0.5 HB3 A:PHE168 4.3 21.9 0.5 CA A:GLY167 4.3 22.1 1.0 N A:ASP138 4.3 21.0 1.0 CD2 A:HIS136 4.3 20.4 1.0 HE2 A:HIS136 4.3 18.3 0.0 CD2 A:PHE168 4.3 27.5 0.5 HB3 A:ALA169 4.4 18.9 1.0 CG A:PHE168 4.5 22.5 0.5 CG A:PHE168 4.5 23.0 0.5 HA A:PHE168 4.5 21.6 0.5 HA A:PHE168 4.5 21.8 0.5 HB2 A:ARG137 4.5 19.0 1.0 CA A:HIS136 4.5 18.6 1.0 CB A:PHE166 4.5 20.5 1.0 O A:PHE168 4.5 20.9 1.0 HB3 A:PHE166 4.7 20.7 1.0 HD2 A:PHE168 4.7 24.4 0.5 H A:PHE166 4.8 22.6 1.0 HA3 A:GLY167 4.8 22.9 1.0 CA A:ASP138 4.8 22.7 1.0 N A:ARG137 4.8 16.8 1.0 C A:ARG137 4.9 20.6 1.0 HB1 A:ALA169 4.9 18.9 1.0 HB3 A:ASP165 4.9 25.7 1.0 CD2 A:PHE168 4.9 24.2 0.5 HD2 A:HIS136 4.9 19.5 1.0 CB A:HIS136 5.0 17.6 1.0 OD1 A:ASP165 5.0 33.5 1.0

Magnesium binding site 3 out of 4 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:32.4 occ:1.00 H B:ASP199 2.0 22.6 1.0 HB2 B:TYR198 2.7 20.0 1.0 OE2 B:GLU191 2.7 23.4 1.0 HA B:TYR198 2.9 20.8 1.0 N B:ASP199 2.9 21.5 1.0 HG3 B:GLU191 3.0 24.2 1.0 OD1 B:ASP199 3.0 27.3 1.0 H B:ALA202 3.2 21.6 1.0 HB2 B:ALA202 3.2 22.6 1.0 HB2 B:HIS263 3.3 30.5 1.0 HB2 B:LYS201 3.3 26.4 1.0 HB3 B:HIS263 3.3 30.4 1.0 CB B:TYR198 3.4 20.3 1.0 CA B:TYR198 3.4 20.6 1.0 CD B:GLU191 3.6 25.5 1.0 N B:ALA202 3.6 20.1 1.0 HH12 B:ARG266 3.6 21.8 1.0 HB3 B:TYR198 3.6 20.0 1.0 CB B:HIS263 3.6 30.8 1.0 C B:TYR198 3.7 22.3 1.0 O B:ASP199 3.7 24.4 1.0 CG B:GLU191 3.7 23.5 1.0 CG B:HIS263 3.8 31.8 1.0 CG B:ASP199 3.8 33.1 1.0 CA B:ASP199 3.9 25.9 1.0 HG2 B:GLU191 3.9 24.2 1.0 H B:LYS201 3.9 22.1 1.0 C B:ASP199 4.0 25.1 1.0 CB B:ALA202 4.0 22.5 1.0 HE3 B:MET177 4.2 24.4 0.5 CD2 B:HIS263 4.2 36.5 1.0 HA B:ALA202 4.2 21.9 1.0 C B:LYS201 4.2 23.9 1.0 ND1 B:HIS263 4.2 35.9 1.0 CB B:LYS201 4.2 25.5 1.0 CA B:ALA202 4.2 22.7 1.0 HB3 B:ALA202 4.3 22.7 1.0 N B:LYS201 4.4 21.2 1.0 HD2 B:HIS263 4.4 34.8 1.0 CB B:ASP199 4.4 27.8 1.0 HD1 B:HIS263 4.4 35.8 0.0 NH1 B:ARG266 4.4 21.5 1.0 CA B:LYS201 4.5 24.6 1.0 HD2 B:TYR198 4.5 19.7 1.0 OD2 B:ASP199 4.5 34.2 1.0 HB3 B:LYS201 4.5 26.4 1.0 HH11 B:ARG266 4.7 21.8 1.0 CG B:TYR198 4.7 18.4 1.0 HB3 B:ASP199 4.7 28.5 1.0 OE1 B:GLU191 4.7 23.0 1.0 HA B:ASP199 4.8 25.1 1.0 N B:TYR198 4.8 20.1 1.0 HB1 B:ALA202 4.8 22.6 1.0 O B:HIS197 4.8 21.7 1.0 HE2 B:MET177 4.8 24.3 0.5 NE2 B:HIS263 4.8 33.9 1.0 HE2 B:MET177 4.9 29.9 0.5 CE1 B:HIS263 4.9 33.6 1.0 O B:TYR198 4.9 20.0 1.0 CE B:MET177 4.9 24.0 0.5 N B:GLY200 4.9 23.9 1.0

Magnesium binding site 4 out of 4 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT67307 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg303 b:32.7 occ:1.00 H B:PHE168 2.1 22.6 1.0 HA B:PHE166 2.7 23.6 1.0 HB2 B:PHE168 2.7 23.4 0.5 O B:ASP165 2.8 22.7 1.0 HB2 B:PHE168 2.8 23.2 0.5 O B:HIS136 2.8 20.3 1.0 N B:PHE168 3.0 22.6 1.0 H B:ALA169 3.1 19.6 1.0 H B:GLY167 3.3 23.1 1.0 C B:PHE166 3.3 25.0 1.0 HB2 B:ASP138 3.3 24.5 1.0 HB3 B:ASP138 3.4 24.4 1.0 N B:ALA169 3.4 19.6 1.0 CA B:PHE166 3.4 23.4 1.0 N B:GLY167 3.4 22.0 1.0 O B:HOH478 3.4 62.1 1.0 CB B:PHE168 3.5 23.4 0.5 CE1 B:HIS136 3.5 16.9 1.0 CA B:PHE168 3.5 20.8 0.5 CA B:PHE168 3.5 20.7 0.5 HB2 B:ALA169 3.5 20.1 1.0 CB B:PHE168 3.5 23.4 0.5 HE1 B:HIS136 3.6 17.2 1.0 ND1 B:HIS136 3.6 16.6 1.0 HD2 B:PHE168 3.7 27.8 0.5 C B:PHE168 3.7 19.1 1.0 C B:ASP165 3.7 20.9 1.0 HD1 B:HIS136 3.7 16.6 0.0 CB B:ASP138 3.8 23.8 1.0 C B:HIS136 3.8 18.1 1.0 O B:PHE166 3.9 26.4 1.0 H B:ASP138 4.0 21.2 1.0 NE2 B:HIS136 4.0 18.1 1.0 N B:PHE166 4.0 23.8 1.0 C B:GLY167 4.0 26.1 1.0 CG B:HIS136 4.1 18.6 1.0 HB3 B:PHE168 4.2 23.4 0.5 CA B:ALA169 4.2 19.6 1.0 HA B:ALA169 4.2 19.8 1.0 HB3 B:PHE168 4.2 23.1 0.5 N B:ASP138 4.2 20.3 1.0 HA B:HIS136 4.2 17.9 1.0 CB B:ALA169 4.2 20.2 1.0 CA B:GLY167 4.3 23.8 1.0 CD2 B:HIS136 4.3 19.4 1.0 CD2 B:PHE168 4.3 28.3 0.5 HB2 B:ARG137 4.3 21.7 1.0 HE2 B:HIS136 4.4 17.9 0.0 CG B:PHE168 4.4 26.3 0.5 CG B:PHE168 4.4 25.2 0.5 HA B:PHE168 4.5 21.3 0.5 HA B:PHE168 4.5 21.4 0.5 CA B:HIS136 4.5 17.7 1.0 HB3 B:ALA169 4.6 20.1 1.0 CA B:ASP138 4.6 23.7 1.0 O B:PHE168 4.6 19.9 1.0 CB B:PHE166 4.6 22.8 1.0 HA3 B:GLY167 4.7 23.8 1.0 HD2 B:PHE168 4.7 28.3 0.5 C B:ARG137 4.7 21.5 1.0 OD1 B:ASP165 4.8 31.4 1.0 N B:ARG137 4.8 18.0 1.0 HB3 B:PHE166 4.8 22.8 1.0 H B:PHE166 4.9 23.0 1.0 CD2 B:PHE168 4.9 29.2 0.5 HD2 B:HIS136 4.9 18.9 1.0 CB B:HIS136 5.0 18.8 1.0 HB3 B:ASP165 5.0 25.4 1.0

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