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Magnesium in PDB 8p5i: Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51

Enzymatic activity of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51

All present enzymatic activity of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51:
2.7.11.1;

Protein crystallography data

The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51, PDB code: 8p5i 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) 96.40 / 1.83
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 85.47, 109.54, 96.52, 90, 92.84, 90
R / Rfree (%) 16.6 / 18.9

Other elements in 8p5i:

The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51 also contains other interesting chemical elements:

Sodium (Na) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51 (pdb code 8p5i). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51, PDB code: 8p5i:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 8p5i

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Magnesium binding site 1 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


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 Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:29.8
occ:1.00
H A:ASP199 2.0 19.7 1.0
HB2 A:TYR198 2.7 19.4 1.0
OE2 A:GLU191 2.8 20.4 1.0
OD1 A:ASP199 2.9 23.4 1.0
N A:ASP199 2.9 19.3 1.0
HA A:TYR198 2.9 19.6 1.0
HB2 A:HIS263 3.0 25.6 1.0
HG3 A:GLU191 3.0 20.2 1.0
H A:ALA202 3.3 18.1 1.0
HB3 A:HIS263 3.3 25.5 1.0
HB2 A:ALA202 3.3 19.2 1.0
HB2 A:LYS201 3.4 23.0 1.0
CA A:TYR198 3.4 19.7 1.0
CB A:TYR198 3.5 19.7 1.0
CB A:HIS263 3.5 26.6 1.0
CD A:GLU191 3.6 21.2 1.0
CG A:HIS263 3.6 23.2 1.0
HH12 A:ARG266 3.6 19.4 1.0
O A:ASP199 3.6 21.3 1.0
C A:TYR198 3.6 19.5 1.0
CG A:ASP199 3.7 28.1 1.0
N A:ALA202 3.7 17.3 1.0
CG A:GLU191 3.7 19.7 1.0
HB3 A:TYR198 3.8 19.4 1.0
CA A:ASP199 3.8 20.3 1.0
ND1 A:HIS263 3.9 28.8 1.0
C A:ASP199 3.9 20.5 1.0
HD1 A:HIS263 3.9 28.8 0.0
H A:LYS201 4.0 18.4 1.0
HG2 A:GLU191 4.0 20.2 1.0
CD2 A:HIS263 4.1 27.6 1.0
CB A:ALA202 4.1 19.4 1.0
HA A:ALA202 4.2 19.2 1.0
CB A:ASP199 4.3 21.8 1.0
CA A:ALA202 4.3 18.6 1.0
C A:LYS201 4.3 19.3 1.0
CB A:LYS201 4.3 22.7 1.0
HE3 A:MET177 4.4 24.5 0.5
N A:LYS201 4.4 17.7 1.0
OD2 A:ASP199 4.4 26.5 1.0
NH1 A:ARG266 4.4 19.5 1.0
HD1 A:TYR198 4.5 18.9 1.0
HD2 A:HIS263 4.5 26.1 1.0
HB3 A:ALA202 4.5 19.2 1.0
CA A:LYS201 4.5 20.0 1.0
HB3 A:ASP199 4.5 22.7 1.0
CE1 A:HIS263 4.6 28.9 1.0
HB3 A:LYS201 4.6 23.0 1.0
NE2 A:HIS263 4.7 25.5 1.0
HH11 A:ARG266 4.7 19.4 1.0
O A:HOH420 4.7 34.9 1.0
HA A:ASP199 4.7 20.4 1.0
CG A:TYR198 4.7 18.2 1.0
OE1 A:GLU191 4.7 19.8 1.0
HE1 A:MET177 4.8 31.6 0.5
HE3 A:MET177 4.8 31.6 0.5
N A:TYR198 4.8 19.2 1.0
HB1 A:ALA202 4.9 19.2 1.0
O A:TYR198 4.9 19.9 1.0
N A:GLY200 4.9 21.2 1.0
HE2 A:MET177 4.9 24.5 0.5
CA A:HIS263 4.9 25.7 1.0
O A:HIS197 4.9 21.6 1.0
HE2 A:MET177 5.0 31.6 0.5

Magnesium binding site 2 out of 8 in 8p5i

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Magnesium binding site 2 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


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 Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg303

b:32.4
occ:1.00
H A:PHE168 2.2 21.5 1.0
HA A:PHE166 2.6 21.4 1.0
HB2 A:PHE168 2.7 22.1 1.0
O A:ASP165 2.7 22.1 1.0
O A:HIS136 2.8 17.4 1.0
H A:ALA169 2.9 19.4 1.0
N A:PHE168 2.9 21.1 1.0
N A:ALA169 3.3 19.1 1.0
CA A:PHE166 3.3 21.4 1.0
C A:PHE166 3.4 21.5 1.0
HB3 A:ASP138 3.4 24.7 1.0
HD2 A:PHE168 3.4 33.0 1.0
HB2 A:ALA169 3.5 20.7 1.0
CB A:PHE168 3.5 22.2 1.0
CA A:PHE168 3.5 19.0 1.0
CE1 A:HIS136 3.5 19.4 1.0
N A:GLY167 3.5 24.6 1.0
H A:GLY167 3.5 23.4 1.0
HB2 A:ASP138 3.6 24.7 1.0
HE1 A:HIS136 3.6 18.9 1.0
C A:PHE168 3.6 19.3 1.0
ND1 A:HIS136 3.7 18.3 1.0
C A:ASP165 3.7 22.2 1.0
O A:PHE166 3.8 23.5 1.0
HD1 A:HIS136 3.8 18.2 0.0
C A:HIS136 3.9 17.8 1.0
N A:PHE166 3.9 21.6 1.0
NE2 A:HIS136 3.9 18.0 1.0
CB A:ASP138 3.9 24.4 1.0
C A:GLY167 4.0 24.4 1.0
H A:ASP138 4.0 22.2 1.0
CA A:ALA169 4.1 20.0 1.0
CD2 A:PHE168 4.1 35.8 1.0
CG A:HIS136 4.1 18.6 1.0
HB3 A:PHE168 4.2 21.9 1.0
CB A:ALA169 4.2 21.0 1.0
HA A:ALA169 4.2 20.2 1.0
HA A:HIS136 4.2 18.4 1.0
HE2 A:HIS136 4.2 18.3 0.0
CD2 A:HIS136 4.3 19.8 1.0
CG A:PHE168 4.3 24.7 1.0
N A:ASP138 4.3 22.3 1.0
CA A:GLY167 4.3 23.1 1.0
HB3 A:ASP165 4.4 28.2 0.5
HA A:PHE168 4.4 20.1 1.0
HB3 A:ALA169 4.4 20.7 1.0
HB2 A:ARG137 4.5 18.4 1.0
O A:PHE168 4.5 19.7 1.0
CA A:HIS136 4.6 18.4 1.0
OD1 A:ASP165 4.6 17.9 0.5
CB A:PHE166 4.6 20.7 1.0
CA A:ASP138 4.7 22.9 1.0
HB3 A:PHE166 4.8 21.2 1.0
HA3 A:GLY167 4.8 23.7 1.0
H A:PHE166 4.8 21.7 1.0
N A:ARG137 4.8 19.5 1.0
HB3 A:ASP165 4.9 21.1 0.5
C A:ARG137 4.9 21.8 1.0
HD2 A:HIS136 4.9 19.1 1.0
CG A:ASP165 5.0 21.9 0.5
HB1 A:ALA169 5.0 20.7 1.0
CB A:HIS136 5.0 19.1 1.0

Magnesium binding site 3 out of 8 in 8p5i

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Magnesium binding site 3 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


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 Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg303

b:35.1
occ:1.00
H B:ASP199 2.1 22.6 1.0
OE2 B:GLU191 2.7 24.1 1.0
HB2 B:TYR198 2.8 18.3 1.0
OD1 B:ASP199 2.9 26.1 1.0
HA B:TYR198 2.9 19.0 1.0
N B:ASP199 3.0 23.2 1.0
HG3 B:GLU191 3.1 23.7 1.0
HB2 B:HIS263 3.1 31.3 1.0
H B:ALA202 3.2 19.1 1.0
HB2 B:LYS201 3.3 23.5 1.0
HB3 B:HIS263 3.3 31.2 1.0
HB2 B:ALA202 3.3 21.2 1.0
CA B:TYR198 3.5 17.5 1.0
CB B:TYR198 3.5 18.7 1.0
HH12 B:ARG266 3.5 24.1 1.0
CB B:HIS263 3.5 31.0 1.0
CD B:GLU191 3.6 24.8 1.0
N B:ALA202 3.6 19.0 1.0
CG B:HIS263 3.7 34.4 1.0
C B:TYR198 3.7 20.5 1.0
O B:ASP199 3.7 21.9 1.0
CG B:GLU191 3.7 23.0 1.0
CG B:ASP199 3.8 26.6 1.0
HB3 B:TYR198 3.8 18.3 1.0
H B:LYS201 3.9 22.7 1.0
CA B:ASP199 3.9 23.5 1.0
HG2 B:GLU191 4.0 23.7 1.0
C B:ASP199 4.0 21.6 1.0
CD2 B:HIS263 4.1 33.7 1.0
ND1 B:HIS263 4.1 36.7 1.0
CB B:ALA202 4.1 22.1 1.0
HA B:ALA202 4.2 20.0 1.0
CB B:LYS201 4.2 23.0 1.0
C B:LYS201 4.2 19.2 1.0
CA B:ALA202 4.2 18.9 1.0
HD2 B:HIS263 4.3 34.2 1.0
HD1 B:HIS263 4.3 36.6 0.0
NH1 B:ARG266 4.3 23.7 1.0
HE3 B:MET177 4.3 25.6 0.5
N B:LYS201 4.3 22.8 1.0
CB B:ASP199 4.4 23.5 1.0
OD2 B:ASP199 4.5 32.5 1.0
CA B:LYS201 4.5 22.1 1.0
HB3 B:LYS201 4.5 23.5 1.0
HD1 B:TYR198 4.5 19.3 1.0
HB3 B:ALA202 4.5 21.3 1.0
HH11 B:ARG266 4.6 24.2 1.0
HB3 B:ASP199 4.7 24.2 1.0
NE2 B:HIS263 4.7 35.1 1.0
OE1 B:GLU191 4.7 25.7 1.0
CE1 B:HIS263 4.7 34.8 1.0
CG B:TYR198 4.8 17.7 1.0
HA B:ASP199 4.8 23.0 1.0
HE2 B:MET177 4.8 30.0 0.5
N B:TYR198 4.9 21.1 1.0
HB1 B:ALA202 4.9 21.2 1.0
HE2 B:MET177 4.9 25.6 0.5
O B:TYR198 4.9 20.4 1.0
O B:HIS197 4.9 23.2 1.0
HD2 B:LYS201 5.0 30.2 1.0
N B:GLY200 5.0 21.6 1.0
CA B:HIS263 5.0 29.2 1.0

Magnesium binding site 4 out of 8 in 8p5i

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Magnesium binding site 4 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


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 Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg304

b:30.4
occ:1.00
H B:PHE168 2.1 18.3 1.0
HB2 B:PHE168 2.5 20.6 0.5
HB2 B:PHE168 2.7 21.0 0.5
HA B:PHE166 2.7 18.8 1.0
O B:HIS136 2.8 17.1 1.0
O B:ASP165 2.8 19.1 0.5
O B:ASP165 2.8 19.9 0.5
N B:PHE168 2.9 17.3 1.0
H B:ALA169 2.9 17.7 1.0
N B:ALA169 3.3 17.5 1.0
HB3 B:ASP138 3.3 22.4 1.0
CB B:PHE168 3.3 20.4 0.5
HB2 B:ASP138 3.4 22.5 1.0
C B:PHE166 3.4 18.9 1.0
CA B:PHE166 3.4 18.6 1.0
CA B:PHE168 3.4 18.6 0.5
CA B:PHE168 3.4 18.7 0.5
CB B:PHE168 3.4 20.9 0.5
HD2 B:PHE168 3.5 25.3 0.5
HB2 B:ALA169 3.5 17.9 1.0
N B:GLY167 3.5 18.9 1.0
H B:GLY167 3.5 19.1 1.0
C B:PHE168 3.6 18.5 1.0
CE1 B:HIS136 3.6 16.8 1.0
O B:HOH470 3.7 50.9 1.0
HE1 B:HIS136 3.7 16.7 1.0
C B:ASP165 3.7 18.4 0.5
C B:ASP165 3.7 19.2 0.5
ND1 B:HIS136 3.7 15.9 1.0
C B:HIS136 3.8 16.4 1.0
CB B:ASP138 3.8 22.0 1.0
HD1 B:HIS136 3.8 15.9 0.0
O B:PHE166 3.8 18.4 1.0
H B:ASP138 4.0 19.0 1.0
N B:PHE166 4.0 19.1 1.0
C B:GLY167 4.0 19.9 1.0
HB3 B:PHE168 4.0 20.5 0.5
NE2 B:HIS136 4.1 17.1 1.0
HB3 B:PHE168 4.1 20.9 0.5
CA B:ALA169 4.1 17.2 1.0
HA B:ALA169 4.2 17.5 1.0
CD2 B:PHE168 4.2 25.1 0.5
CG B:PHE168 4.2 22.9 0.5
CB B:ALA169 4.2 18.2 1.0
N B:ASP138 4.2 18.7 1.0
CG B:HIS136 4.3 16.9 1.0
HA B:HIS136 4.3 16.6 1.0
CG B:PHE168 4.3 23.6 0.5
CA B:GLY167 4.3 19.7 1.0
HB2 B:ARG137 4.4 18.0 1.0
HB3 B:ASP165 4.4 21.3 0.5
HA B:PHE168 4.4 18.6 0.5
HA B:PHE168 4.4 18.8 0.5
HD2 B:PHE168 4.4 23.0 0.5
HE2 B:HIS136 4.4 17.2 0.0
CD2 B:HIS136 4.4 17.3 1.0
O B:PHE168 4.5 20.4 1.0
HB3 B:ALA169 4.5 17.9 1.0
CA B:HIS136 4.6 16.7 1.0
CA B:ASP138 4.6 19.4 1.0
CD2 B:PHE168 4.6 22.1 0.5
OD1 B:ASP165 4.7 14.8 0.5
CB B:PHE166 4.7 18.7 1.0
C B:ARG137 4.8 19.7 1.0
N B:ARG137 4.8 17.6 1.0
HA3 B:GLY167 4.8 19.6 1.0
HB3 B:PHE166 4.8 18.6 1.0
H B:PHE166 4.9 18.9 1.0
HB3 B:ASP165 4.9 18.6 0.5
HB1 B:ALA169 5.0 17.9 1.0

Magnesium binding site 5 out of 8 in 8p5i

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Magnesium binding site 5 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg303

b:34.4
occ:1.00
H C:ASP199 2.0 24.6 1.0
OE2 C:GLU191 2.7 23.9 1.0
HB2 C:TYR198 2.7 19.6 1.0
HA C:TYR198 2.9 20.9 1.0
N C:ASP199 2.9 24.2 1.0
OD1 C:ASP199 3.0 24.9 1.0
HG3 C:GLU191 3.1 24.3 1.0
HB2 C:HIS263 3.1 32.6 1.0
H C:ALA202 3.2 20.8 1.0
HB2 C:ALA202 3.3 21.4 1.0
HB3 C:HIS263 3.3 32.5 1.0
HB2 C:LYS201 3.3 25.0 1.0
CB C:TYR198 3.4 19.7 1.0
CA C:TYR198 3.5 19.6 1.0
HH12 C:ARG266 3.5 24.3 1.0
CB C:HIS263 3.6 32.9 1.0
CD C:GLU191 3.6 25.0 1.0
N C:ALA202 3.6 21.0 1.0
C C:TYR198 3.7 25.0 1.0
CG C:HIS263 3.7 35.4 1.0
O C:ASP199 3.7 20.2 1.0
CG C:GLU191 3.7 23.6 1.0
HB3 C:TYR198 3.7 19.5 1.0
CG C:ASP199 3.8 28.4 1.0
CA C:ASP199 3.9 25.3 1.0
H C:LYS201 3.9 22.5 1.0
HG2 C:GLU191 4.0 24.3 1.0
C C:ASP199 4.0 22.9 1.0
CD2 C:HIS263 4.1 39.1 1.0
CB C:ALA202 4.1 21.8 1.0
HA C:ALA202 4.1 21.2 1.0
ND1 C:HIS263 4.1 40.5 1.0
CB C:LYS201 4.2 24.8 1.0
C C:LYS201 4.2 20.3 1.0
CA C:ALA202 4.2 20.5 1.0
NH1 C:ARG266 4.3 24.5 1.0
HD2 C:HIS263 4.3 38.2 1.0
HD1 C:HIS263 4.3 40.4 0.0
N C:LYS201 4.3 22.0 1.0
HE3 C:MET177 4.4 28.6 0.5
CB C:ASP199 4.4 24.8 1.0
CA C:LYS201 4.5 23.3 1.0
HH11 C:ARG266 4.5 24.3 1.0
HB3 C:ALA202 4.5 21.5 1.0
HD1 C:TYR198 4.5 19.7 1.0
OD2 C:ASP199 4.6 33.3 1.0
HB3 C:LYS201 4.6 25.0 1.0
OE1 C:GLU191 4.7 25.9 1.0
HB3 C:ASP199 4.7 25.7 1.0
CG C:TYR198 4.7 18.8 1.0
NE2 C:HIS263 4.8 39.1 1.0
HA C:ASP199 4.8 24.5 1.0
CE1 C:HIS263 4.8 38.5 1.0
HB1 C:ALA202 4.8 21.5 1.0
N C:TYR198 4.8 21.3 1.0
HE2 C:MET177 4.9 32.1 0.5
O C:TYR198 4.9 21.1 1.0
O C:HIS197 4.9 23.6 1.0
HE2 C:MET177 4.9 28.6 0.5
N C:GLY200 5.0 24.8 1.0
O C:LYS201 5.0 20.7 1.0
HD2 C:LYS201 5.0 31.9 1.0

Magnesium binding site 6 out of 8 in 8p5i

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Magnesium binding site 6 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg304

b:30.9
occ:1.00
H C:PHE168 2.1 19.5 1.0
HB2 C:PHE168 2.5 21.8 0.5
HB2 C:PHE168 2.6 19.2 0.5
HA C:PHE166 2.7 19.2 1.0
O C:ASP165 2.8 20.5 0.5
O C:ASP165 2.8 19.9 0.5
O C:HIS136 2.8 17.7 1.0
N C:PHE168 2.9 19.1 1.0
H C:ALA169 2.9 18.1 1.0
N C:ALA169 3.3 17.6 1.0
CB C:PHE168 3.3 21.6 0.5
HB3 C:ASP138 3.3 22.6 1.0
CA C:PHE168 3.4 19.2 0.5
CB C:PHE168 3.4 19.5 0.5
HB2 C:ASP138 3.4 22.6 1.0
C C:PHE166 3.4 19.9 1.0
CA C:PHE168 3.4 18.2 0.5
CA C:PHE166 3.4 18.7 1.0
HD2 C:PHE168 3.5 20.3 0.5
N C:GLY167 3.5 20.7 1.0
HB2 C:ALA169 3.5 17.8 1.0
H C:GLY167 3.5 20.6 1.0
C C:PHE168 3.6 19.2 1.0
CE1 C:HIS136 3.6 15.7 1.0
HE1 C:HIS136 3.7 16.3 1.0
C C:ASP165 3.7 20.1 0.5
C C:ASP165 3.7 19.4 0.5
ND1 C:HIS136 3.7 17.1 1.0
CB C:ASP138 3.8 22.4 1.0
HD1 C:HIS136 3.8 17.0 0.0
O C:PHE166 3.8 19.3 1.0
C C:HIS136 3.9 16.4 1.0
N C:PHE166 4.0 19.2 1.0
C C:GLY167 4.0 21.6 1.0
HB3 C:PHE168 4.0 21.7 0.5
H C:ASP138 4.0 18.4 1.0
HB3 C:PHE168 4.1 19.2 0.5
NE2 C:HIS136 4.1 16.5 1.0
CG C:PHE168 4.1 24.9 0.5
CA C:ALA169 4.2 18.1 1.0
CD2 C:PHE168 4.2 20.1 0.5
HA C:ALA169 4.2 17.9 1.0
CB C:ALA169 4.2 17.6 1.0
N C:ASP138 4.2 17.6 1.0
CG C:PHE168 4.3 19.5 0.5
CA C:GLY167 4.3 21.3 1.0
CG C:HIS136 4.3 17.0 1.0
HA C:HIS136 4.3 16.8 1.0
HA C:PHE168 4.4 19.6 0.5
HA C:PHE168 4.4 18.8 0.5
HB2 C:ARG137 4.4 17.3 1.0
HB3 C:ASP165 4.4 22.4 0.5
HD2 C:PHE168 4.4 25.2 0.5
HE2 C:HIS136 4.4 16.4 0.0
CD2 C:HIS136 4.5 16.8 1.0
O C:PHE168 4.5 18.2 1.0
HB3 C:ALA169 4.5 17.8 1.0
OD1 C:ASP165 4.6 14.3 0.5
CD2 C:PHE168 4.6 24.3 0.5
CA C:HIS136 4.6 16.2 1.0
CA C:ASP138 4.6 19.7 1.0
CB C:PHE166 4.7 19.1 1.0
HA3 C:GLY167 4.7 21.2 1.0
C C:ARG137 4.8 19.0 1.0
N C:ARG137 4.8 16.3 1.0
H C:PHE166 4.8 19.4 1.0
HB3 C:ASP165 4.8 20.3 0.5
HB3 C:PHE166 4.9 18.9 1.0
CG C:ASP165 4.9 22.0 0.5
CG C:ASP138 5.0 26.5 1.0

Magnesium binding site 7 out of 8 in 8p5i

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Magnesium binding site 7 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg302

b:30.1
occ:1.00
H D:ASP199 2.0 19.4 1.0
OE2 D:GLU191 2.7 20.1 1.0
HB2 D:TYR198 2.8 19.4 1.0
N D:ASP199 2.9 19.0 1.0
HA D:TYR198 2.9 20.0 1.0
OD1 D:ASP199 2.9 23.3 1.0
HG3 D:GLU191 3.0 20.5 1.0
HB2 D:HIS263 3.0 25.6 1.0
HB2 D:ALA202 3.3 18.2 1.0
HB3 D:HIS263 3.3 25.5 1.0
H D:ALA202 3.3 18.2 1.0
HB2 D:LYS201 3.4 24.1 1.0
CA D:TYR198 3.5 20.0 1.0
CB D:TYR198 3.5 19.9 1.0
CB D:HIS263 3.5 26.5 1.0
CD D:GLU191 3.6 21.1 1.0
CG D:HIS263 3.6 27.8 1.0
HH12 D:ARG266 3.6 19.5 1.0
C D:TYR198 3.6 19.8 1.0
O D:ASP199 3.7 20.4 1.0
CG D:GLU191 3.7 20.3 1.0
CG D:ASP199 3.7 28.0 1.0
N D:ALA202 3.7 17.0 1.0
HB3 D:TYR198 3.8 19.4 1.0
CA D:ASP199 3.8 19.4 1.0
ND1 D:HIS263 3.9 31.2 1.0
C D:ASP199 4.0 20.0 1.0
HG2 D:GLU191 4.0 20.5 1.0
HD1 D:HIS263 4.0 31.5 0.0
H D:LYS201 4.0 19.2 1.0
CB D:ALA202 4.1 18.3 1.0
CD2 D:HIS263 4.1 31.2 1.0
HA D:ALA202 4.2 18.5 1.0
CA D:ALA202 4.3 18.2 1.0
CB D:ASP199 4.3 22.5 1.0
C D:LYS201 4.3 21.4 1.0
CB D:LYS201 4.3 23.7 1.0
HE3 D:MET177 4.3 23.4 0.5
HD2 D:HIS263 4.4 30.4 1.0
NH1 D:ARG266 4.4 19.4 1.0
OD2 D:ASP199 4.4 26.1 1.0
N D:LYS201 4.4 19.2 1.0
HD2 D:TYR198 4.5 18.2 1.0
HB3 D:ALA202 4.5 18.2 1.0
HB3 D:ASP199 4.6 22.9 1.0
CA D:LYS201 4.6 20.1 1.0
CE1 D:HIS263 4.6 33.4 1.0
O D:HOH424 4.6 35.3 1.0
HB3 D:LYS201 4.6 24.2 1.0
NE2 D:HIS263 4.7 31.0 1.0
HH11 D:ARG266 4.7 19.5 1.0
HA D:ASP199 4.7 20.0 1.0
OE1 D:GLU191 4.7 20.1 1.0
CG D:TYR198 4.7 17.7 1.0
HE2 D:MET177 4.7 28.8 0.5
HB1 D:ALA202 4.8 18.2 1.0
N D:TYR198 4.8 19.9 1.0
O D:TYR198 4.9 20.9 1.0
HE1 D:MET177 4.9 28.8 0.5
HE2 D:MET177 4.9 23.4 0.5
O D:HIS197 4.9 21.8 1.0
N D:GLY200 4.9 21.8 1.0
CA D:HIS263 4.9 21.7 1.0
CB D:GLU191 5.0 20.5 1.0

Magnesium binding site 8 out of 8 in 8p5i

Go back to Magnesium Binding Sites List in 8p5i
Magnesium binding site 8 out of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Kinase Domain of Mutant Human ULK1 in Complex with Compound Xmd-17-51 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg303

b:33.2
occ:1.00
H D:PHE168 2.2 22.5 1.0
HA D:PHE166 2.6 23.5 1.0
HB2 D:PHE168 2.7 23.5 1.0
O D:ASP165 2.7 21.8 1.0
O D:HIS136 2.8 18.6 1.0
H D:ALA169 2.9 20.0 1.0
N D:PHE168 3.0 21.8 1.0
N D:ALA169 3.2 19.9 1.0
C D:PHE166 3.4 24.2 1.0
CA D:PHE166 3.4 23.2 1.0
HD2 D:PHE168 3.4 33.0 1.0
HB3 D:ASP138 3.4 25.7 1.0
HB2 D:ALA169 3.4 20.1 1.0
CB D:PHE168 3.5 23.5 1.0
CA D:PHE168 3.5 20.8 1.0
N D:GLY167 3.5 24.4 1.0
H D:GLY167 3.5 24.6 1.0
CE1 D:HIS136 3.5 18.7 1.0
C D:PHE168 3.6 19.6 1.0
HE1 D:HIS136 3.6 19.2 1.0
HB2 D:ASP138 3.6 25.7 1.0
ND1 D:HIS136 3.7 18.9 1.0
C D:ASP165 3.7 22.2 1.0
O D:PHE166 3.8 24.7 1.0
HD1 D:HIS136 3.8 18.8 0.0
C D:HIS136 3.9 19.0 1.0
N D:PHE166 3.9 23.9 1.0
NE2 D:HIS136 4.0 20.3 1.0
CB D:ASP138 4.0 25.4 1.0
H D:ASP138 4.0 21.8 1.0
C D:GLY167 4.0 25.3 1.0
CA D:ALA169 4.1 20.1 1.0
CD2 D:PHE168 4.1 35.4 1.0
HA D:ALA169 4.1 20.6 1.0
CB D:ALA169 4.1 20.1 1.0
HB3 D:PHE168 4.2 23.4 1.0
CG D:HIS136 4.2 18.7 1.0
HA D:HIS136 4.2 18.8 1.0
CG D:PHE168 4.3 26.1 1.0
CA D:GLY167 4.3 25.4 1.0
N D:ASP138 4.3 21.6 1.0
HE2 D:HIS136 4.3 20.3 0.0
CD2 D:HIS136 4.3 21.2 1.0
HB3 D:ALA169 4.4 20.1 1.0
HA D:PHE168 4.4 21.2 1.0
HB2 D:ARG137 4.4 19.8 1.0
O D:PHE168 4.5 21.4 1.0
OD1 D:ASP165 4.5 17.0 0.5
CA D:HIS136 4.6 18.4 1.0
HB3 D:ASP165 4.6 27.5 0.5
CB D:PHE166 4.6 22.9 1.0
CA D:ASP138 4.7 23.9 1.0
HA3 D:GLY167 4.7 25.1 1.0
HB3 D:PHE166 4.8 23.0 1.0
H D:PHE166 4.8 23.3 1.0
N D:ARG137 4.8 18.2 1.0
HB3 D:ASP165 4.8 21.6 0.5
C D:ARG137 4.9 20.9 1.0
CG D:ASP165 4.9 23.0 0.5
HD2 D:HIS136 4.9 20.4 1.0
HB1 D:ALA169 5.0 20.1 1.0
CB D:HIS136 5.0 19.5 1.0

Reference:

T.Battista, M.S.Semrau, G.Lolli, P.Storici. Crystal Structures of ULK1 in Complex with Kcgs Compounds To Be Published.
Page generated: Fri Oct 4 15:49:38 2024

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