Magnesium in PDB 8p5k: Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
Enzymatic activity of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
All present enzymatic activity of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921:
2.7.11.1;
Protein crystallography data
The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921, PDB code: 8p5k
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)
|
85.08 /
2.21
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
85.26,
109.94,
96.22,
90,
93.78,
90
|
|
R / Rfree (%)
|
17.7 /
20.4
|
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
(pdb code 8p5k). 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 MRT68921, PDB code: 8p5k:
Jump to Magnesium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Magnesium binding site 1 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 1 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg303
b:40.1
occ:1.00
|
H
|
A:ASP199
|
2.1
|
26.4
|
1.0
|
|
OD1
|
A:ASP199
|
2.8
|
27.9
|
1.0
|
|
OE2
|
A:GLU191
|
2.8
|
25.8
|
1.0
|
|
HB2
|
A:TYR198
|
2.9
|
25.5
|
1.0
|
|
HB2
|
A:HIS263
|
2.9
|
32.4
|
1.0
|
|
N
|
A:ASP199
|
3.0
|
25.5
|
1.0
|
|
HG3
|
A:GLU191
|
3.1
|
26.8
|
1.0
|
|
HA
|
A:TYR198
|
3.1
|
27.8
|
1.0
|
|
H
|
A:ALA202
|
3.1
|
25.7
|
1.0
|
|
HB2
|
A:LYS201
|
3.2
|
32.6
|
1.0
|
|
HB3
|
A:HIS263
|
3.3
|
32.3
|
1.0
|
|
HB2
|
A:ALA202
|
3.3
|
25.6
|
1.0
|
|
CB
|
A:HIS263
|
3.4
|
32.7
|
1.0
|
|
HH12
|
A:ARG266
|
3.5
|
27.4
|
1.0
|
|
N
|
A:ALA202
|
3.6
|
24.8
|
1.0
|
|
CG
|
A:ASP199
|
3.6
|
32.2
|
1.0
|
|
CG
|
A:HIS263
|
3.6
|
32.0
|
1.0
|
|
CB
|
A:TYR198
|
3.6
|
24.7
|
1.0
|
|
CD
|
A:GLU191
|
3.6
|
28.1
|
1.0
|
|
CA
|
A:TYR198
|
3.6
|
28.6
|
1.0
|
|
O
|
A:ASP199
|
3.6
|
27.8
|
1.0
|
|
CG
|
A:GLU191
|
3.8
|
26.7
|
1.0
|
|
H
|
A:LYS201
|
3.8
|
28.6
|
1.0
|
|
C
|
A:TYR198
|
3.8
|
27.9
|
1.0
|
|
CA
|
A:ASP199
|
3.8
|
26.6
|
1.0
|
|
HB3
|
A:TYR198
|
3.9
|
25.4
|
1.0
|
|
C
|
A:ASP199
|
3.9
|
28.3
|
1.0
|
|
ND1
|
A:HIS263
|
4.0
|
30.2
|
1.0
|
|
HD1
|
A:HIS263
|
4.1
|
30.1
|
0.0
|
|
HG2
|
A:GLU191
|
4.1
|
26.8
|
1.0
|
|
CB
|
A:LYS201
|
4.1
|
33.1
|
1.0
|
|
HA
|
A:ALA202
|
4.1
|
25.7
|
1.0
|
|
CB
|
A:ALA202
|
4.1
|
25.6
|
1.0
|
|
C
|
A:LYS201
|
4.1
|
27.7
|
1.0
|
|
CD2
|
A:HIS263
|
4.2
|
35.2
|
1.0
|
|
CA
|
A:ALA202
|
4.2
|
25.4
|
1.0
|
|
CB
|
A:ASP199
|
4.2
|
28.0
|
1.0
|
|
N
|
A:LYS201
|
4.3
|
27.7
|
1.0
|
|
NH1
|
A:ARG266
|
4.3
|
28.3
|
1.0
|
|
HB3
|
A:LYS201
|
4.4
|
32.6
|
1.0
|
|
OD2
|
A:ASP199
|
4.4
|
35.7
|
1.0
|
|
CA
|
A:LYS201
|
4.4
|
27.9
|
1.0
|
|
HD2
|
A:HIS263
|
4.4
|
34.0
|
1.0
|
|
HB3
|
A:ASP199
|
4.5
|
28.6
|
1.0
|
|
HB3
|
A:ALA202
|
4.5
|
25.8
|
1.0
|
|
HH11
|
A:ARG266
|
4.5
|
27.4
|
1.0
|
|
HD2
|
A:TYR198
|
4.6
|
23.7
|
1.0
|
|
HE3
|
A:MET177
|
4.6
|
33.0
|
0.5
|
|
CE1
|
A:HIS263
|
4.7
|
35.4
|
1.0
|
|
HA
|
A:ASP199
|
4.7
|
26.9
|
1.0
|
|
OE1
|
A:GLU191
|
4.8
|
30.3
|
1.0
|
|
NE2
|
A:HIS263
|
4.8
|
33.3
|
1.0
|
|
HB1
|
A:ALA202
|
4.9
|
25.7
|
1.0
|
|
CG
|
A:TYR198
|
4.9
|
24.2
|
1.0
|
|
CA
|
A:HIS263
|
4.9
|
32.0
|
1.0
|
|
N
|
A:GLY200
|
4.9
|
29.2
|
1.0
|
|
O
|
A:LYS201
|
4.9
|
26.9
|
1.0
|
|
O
|
A:HOH426
|
4.9
|
41.3
|
1.0
|
|
HD2
|
A:LYS201
|
5.0
|
37.8
|
1.0
|
|
O
|
A:TYR198
|
5.0
|
31.0
|
1.0
|
|
Magnesium binding site 2 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 2 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg304
b:37.6
occ:1.00
|
H
|
A:PHE168
|
2.2
|
31.6
|
1.0
|
|
HA
|
A:PHE166
|
2.6
|
30.2
|
1.0
|
|
O
|
A:HIS136
|
2.7
|
23.8
|
1.0
|
|
O
|
A:ASP165
|
2.8
|
33.8
|
1.0
|
|
HB2
|
A:PHE168
|
2.9
|
34.9
|
1.0
|
|
H
|
A:ALA169
|
2.9
|
29.2
|
1.0
|
|
N
|
A:PHE168
|
3.0
|
31.7
|
1.0
|
|
N
|
A:ALA169
|
3.3
|
28.2
|
1.0
|
|
CA
|
A:PHE166
|
3.3
|
29.4
|
1.0
|
|
C
|
A:PHE166
|
3.3
|
29.6
|
1.0
|
|
HB2
|
A:ALA169
|
3.4
|
32.5
|
1.0
|
|
H
|
A:GLY167
|
3.4
|
30.4
|
1.0
|
|
CE1
|
A:HIS136
|
3.4
|
25.9
|
1.0
|
|
N
|
A:GLY167
|
3.4
|
30.4
|
1.0
|
|
HB3
|
A:ASP138
|
3.5
|
34.8
|
1.0
|
|
HE1
|
A:HIS136
|
3.5
|
26.0
|
1.0
|
|
ND1
|
A:HIS136
|
3.5
|
24.6
|
1.0
|
|
CA
|
A:PHE168
|
3.6
|
30.6
|
1.0
|
|
C
|
A:PHE168
|
3.6
|
28.7
|
1.0
|
|
CB
|
A:PHE168
|
3.6
|
36.0
|
1.0
|
|
HD1
|
A:HIS136
|
3.7
|
24.5
|
0.0
|
|
HB2
|
A:ASP138
|
3.7
|
34.8
|
1.0
|
|
C
|
A:ASP165
|
3.7
|
35.8
|
1.0
|
|
C
|
A:HIS136
|
3.8
|
27.3
|
1.0
|
|
O
|
A:PHE166
|
3.8
|
29.3
|
1.0
|
|
NE2
|
A:HIS136
|
3.9
|
27.9
|
1.0
|
|
N
|
A:PHE166
|
3.9
|
33.9
|
1.0
|
|
H
|
A:ASP138
|
3.9
|
29.4
|
1.0
|
|
CG
|
A:HIS136
|
4.0
|
25.6
|
1.0
|
|
CB
|
A:ASP138
|
4.0
|
34.7
|
1.0
|
|
CA
|
A:ALA169
|
4.1
|
31.9
|
1.0
|
|
HA
|
A:ALA169
|
4.1
|
31.2
|
1.0
|
|
HA
|
A:HIS136
|
4.1
|
25.4
|
1.0
|
|
C
|
A:GLY167
|
4.1
|
32.3
|
1.0
|
|
CB
|
A:ALA169
|
4.1
|
32.7
|
1.0
|
|
CD2
|
A:HIS136
|
4.2
|
24.0
|
1.0
|
|
N
|
A:ASP138
|
4.3
|
29.6
|
1.0
|
|
HE2
|
A:HIS136
|
4.3
|
27.7
|
0.0
|
|
CA
|
A:GLY167
|
4.3
|
31.2
|
1.0
|
|
HB3
|
A:PHE168
|
4.3
|
34.8
|
1.0
|
|
HB2
|
A:ARG137
|
4.4
|
27.6
|
1.0
|
|
CA
|
A:HIS136
|
4.4
|
23.8
|
1.0
|
|
HB3
|
A:ALA169
|
4.4
|
32.5
|
1.0
|
|
CG
|
A:PHE168
|
4.5
|
36.9
|
1.0
|
|
O
|
A:PHE168
|
4.5
|
27.7
|
1.0
|
|
HA
|
A:PHE168
|
4.6
|
31.5
|
1.0
|
|
CB
|
A:PHE166
|
4.6
|
29.1
|
1.0
|
|
HD2
|
A:PHE168
|
4.6
|
44.7
|
1.0
|
|
CA
|
A:ASP138
|
4.7
|
32.9
|
1.0
|
|
N
|
A:ARG137
|
4.8
|
27.0
|
1.0
|
|
HA3
|
A:GLY167
|
4.8
|
31.2
|
1.0
|
|
HB3
|
A:PHE166
|
4.8
|
28.7
|
1.0
|
|
H
|
A:PHE166
|
4.8
|
33.2
|
1.0
|
|
C
|
A:ARG137
|
4.8
|
26.5
|
1.0
|
|
CB
|
A:HIS136
|
4.9
|
26.3
|
1.0
|
|
HD2
|
A:HIS136
|
4.9
|
25.3
|
1.0
|
|
CD2
|
A:PHE168
|
4.9
|
48.6
|
1.0
|
|
HB1
|
A:ALA169
|
4.9
|
32.5
|
1.0
|
|
OD1
|
A:ASP165
|
4.9
|
38.0
|
1.0
|
|
Magnesium binding site 3 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 3 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg303
b:49.0
occ:1.00
|
H
|
B:ASP199
|
2.0
|
30.5
|
1.0
|
|
OD1
|
B:ASP199
|
2.8
|
30.8
|
1.0
|
|
OE2
|
B:GLU191
|
2.8
|
29.5
|
1.0
|
|
HB2
|
B:TYR198
|
2.8
|
26.8
|
1.0
|
|
N
|
B:ASP199
|
2.9
|
29.2
|
1.0
|
|
HA
|
B:TYR198
|
3.0
|
30.0
|
1.0
|
|
HB2
|
B:HIS263
|
3.0
|
39.1
|
1.0
|
|
HG3
|
B:GLU191
|
3.1
|
32.0
|
1.0
|
|
HB2
|
B:LYS201
|
3.2
|
32.7
|
1.0
|
|
H
|
B:ALA202
|
3.3
|
26.6
|
1.0
|
|
HB3
|
B:HIS263
|
3.3
|
39.0
|
1.0
|
|
HB2
|
B:ALA202
|
3.3
|
27.9
|
1.0
|
|
CB
|
B:HIS263
|
3.5
|
38.2
|
1.0
|
|
HH12
|
B:ARG266
|
3.5
|
31.6
|
1.0
|
|
CB
|
B:TYR198
|
3.5
|
25.7
|
1.0
|
|
CA
|
B:TYR198
|
3.6
|
30.0
|
1.0
|
|
CG
|
B:ASP199
|
3.6
|
33.6
|
1.0
|
|
CG
|
B:HIS263
|
3.6
|
40.2
|
1.0
|
|
CD
|
B:GLU191
|
3.6
|
29.0
|
1.0
|
|
O
|
B:ASP199
|
3.7
|
26.2
|
1.0
|
|
N
|
B:ALA202
|
3.7
|
26.0
|
1.0
|
|
C
|
B:TYR198
|
3.7
|
31.7
|
1.0
|
|
CG
|
B:GLU191
|
3.8
|
32.5
|
1.0
|
|
CA
|
B:ASP199
|
3.8
|
32.0
|
1.0
|
|
HB3
|
B:TYR198
|
3.8
|
26.7
|
1.0
|
|
H
|
B:LYS201
|
3.8
|
29.6
|
1.0
|
|
C
|
B:ASP199
|
3.9
|
29.4
|
1.0
|
|
CD2
|
B:HIS263
|
4.0
|
37.4
|
1.0
|
|
HG2
|
B:GLU191
|
4.1
|
32.1
|
1.0
|
|
CB
|
B:LYS201
|
4.1
|
32.8
|
1.0
|
|
ND1
|
B:HIS263
|
4.1
|
42.9
|
1.0
|
|
CB
|
B:ALA202
|
4.2
|
28.0
|
1.0
|
|
CB
|
B:ASP199
|
4.2
|
31.6
|
1.0
|
|
HD2
|
B:HIS263
|
4.2
|
38.1
|
1.0
|
|
HA
|
B:ALA202
|
4.2
|
27.2
|
1.0
|
|
C
|
B:LYS201
|
4.2
|
26.6
|
1.0
|
|
CA
|
B:ALA202
|
4.3
|
27.6
|
1.0
|
|
N
|
B:LYS201
|
4.3
|
29.3
|
1.0
|
|
HD1
|
B:HIS263
|
4.4
|
42.9
|
0.0
|
|
NH1
|
B:ARG266
|
4.4
|
31.9
|
1.0
|
|
HB3
|
B:LYS201
|
4.4
|
32.7
|
1.0
|
|
OD2
|
B:ASP199
|
4.4
|
36.2
|
1.0
|
|
HE3
|
B:MET177
|
4.5
|
42.1
|
0.5
|
|
HB3
|
B:ASP199
|
4.5
|
32.2
|
1.0
|
|
CA
|
B:LYS201
|
4.5
|
30.3
|
1.0
|
|
HB3
|
B:ALA202
|
4.5
|
28.0
|
1.0
|
|
HD1
|
B:TYR198
|
4.6
|
26.7
|
1.0
|
|
HH11
|
B:ARG266
|
4.6
|
31.6
|
1.0
|
|
HA
|
B:ASP199
|
4.7
|
30.9
|
1.0
|
|
NE2
|
B:HIS263
|
4.7
|
37.6
|
1.0
|
|
CE1
|
B:HIS263
|
4.8
|
38.5
|
1.0
|
|
OE1
|
B:GLU191
|
4.8
|
32.4
|
1.0
|
|
HE2
|
B:MET177
|
4.8
|
35.3
|
0.5
|
|
CG
|
B:TYR198
|
4.8
|
25.8
|
1.0
|
|
HB1
|
B:ALA202
|
4.9
|
27.9
|
1.0
|
|
N
|
B:GLY200
|
4.9
|
30.3
|
1.0
|
|
HE1
|
B:MET177
|
4.9
|
35.3
|
0.5
|
|
O
|
B:TYR198
|
4.9
|
29.6
|
1.0
|
|
N
|
B:TYR198
|
4.9
|
32.4
|
1.0
|
|
CA
|
B:HIS263
|
5.0
|
40.6
|
1.0
|
|
HD2
|
B:LYS201
|
5.0
|
39.4
|
1.0
|
|
Magnesium binding site 4 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 4 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg304
b:40.3
occ:1.00
|
H
|
B:PHE168
|
2.1
|
25.1
|
1.0
|
|
HA
|
B:PHE166
|
2.7
|
24.0
|
1.0
|
|
O
|
B:ASP165
|
2.8
|
22.1
|
1.0
|
|
HB2
|
B:PHE168
|
2.8
|
31.0
|
1.0
|
|
O
|
B:HIS136
|
2.8
|
21.6
|
1.0
|
|
N
|
B:PHE168
|
2.9
|
24.6
|
1.0
|
|
H
|
B:ALA169
|
3.0
|
24.1
|
1.0
|
|
H
|
B:GLY167
|
3.3
|
25.1
|
1.0
|
|
N
|
B:ALA169
|
3.3
|
23.3
|
1.0
|
|
C
|
B:PHE166
|
3.4
|
25.2
|
1.0
|
|
N
|
B:GLY167
|
3.4
|
24.7
|
1.0
|
|
HB3
|
B:ASP138
|
3.4
|
30.3
|
1.0
|
|
CA
|
B:PHE166
|
3.4
|
23.8
|
1.0
|
|
CE1
|
B:HIS136
|
3.5
|
23.8
|
1.0
|
|
HB2
|
B:ALA169
|
3.5
|
23.6
|
1.0
|
|
CA
|
B:PHE168
|
3.5
|
26.5
|
1.0
|
|
HE1
|
B:HIS136
|
3.5
|
22.9
|
1.0
|
|
CB
|
B:PHE168
|
3.5
|
31.3
|
1.0
|
|
HB2
|
B:ASP138
|
3.6
|
30.4
|
1.0
|
|
ND1
|
B:HIS136
|
3.6
|
22.5
|
1.0
|
|
C
|
B:PHE168
|
3.6
|
26.1
|
1.0
|
|
C
|
B:ASP165
|
3.7
|
24.0
|
1.0
|
|
HD1
|
B:HIS136
|
3.8
|
22.4
|
0.0
|
|
O
|
B:PHE166
|
3.9
|
25.1
|
1.0
|
|
C
|
B:HIS136
|
3.9
|
24.6
|
1.0
|
|
N
|
B:PHE166
|
3.9
|
24.1
|
1.0
|
|
H
|
B:ASP138
|
4.0
|
26.4
|
1.0
|
|
CB
|
B:ASP138
|
4.0
|
31.3
|
1.0
|
|
NE2
|
B:HIS136
|
4.0
|
21.2
|
1.0
|
|
C
|
B:GLY167
|
4.0
|
24.6
|
1.0
|
|
CG
|
B:HIS136
|
4.1
|
21.1
|
1.0
|
|
CA
|
B:ALA169
|
4.2
|
23.8
|
1.0
|
|
HA
|
B:ALA169
|
4.2
|
23.5
|
1.0
|
|
HA
|
B:HIS136
|
4.2
|
23.7
|
1.0
|
|
CB
|
B:ALA169
|
4.2
|
23.5
|
1.0
|
|
CA
|
B:GLY167
|
4.2
|
26.1
|
1.0
|
|
HB3
|
B:PHE168
|
4.3
|
30.9
|
1.0
|
|
N
|
B:ASP138
|
4.3
|
26.0
|
1.0
|
|
HE2
|
B:HIS136
|
4.3
|
21.1
|
0.0
|
|
CD2
|
B:HIS136
|
4.4
|
20.3
|
1.0
|
|
CG
|
B:PHE168
|
4.4
|
35.1
|
1.0
|
|
HB2
|
B:ARG137
|
4.4
|
26.5
|
1.0
|
|
HD2
|
B:PHE168
|
4.5
|
43.8
|
1.0
|
|
HA
|
B:PHE168
|
4.5
|
26.9
|
1.0
|
|
O
|
B:PHE168
|
4.5
|
27.8
|
1.0
|
|
CA
|
B:HIS136
|
4.6
|
23.7
|
1.0
|
|
HB3
|
B:ALA169
|
4.6
|
23.6
|
1.0
|
|
HA3
|
B:GLY167
|
4.7
|
25.4
|
1.0
|
|
CB
|
B:PHE166
|
4.7
|
23.1
|
1.0
|
|
CA
|
B:ASP138
|
4.7
|
27.2
|
1.0
|
|
CD2
|
B:PHE168
|
4.7
|
46.6
|
1.0
|
|
OD1
|
B:ASP165
|
4.8
|
27.2
|
1.0
|
|
H
|
B:PHE166
|
4.8
|
24.0
|
1.0
|
|
C
|
B:ARG137
|
4.8
|
27.0
|
1.0
|
|
N
|
B:ARG137
|
4.8
|
26.0
|
1.0
|
|
HB3
|
B:PHE166
|
4.9
|
23.2
|
1.0
|
|
CB
|
B:HIS136
|
5.0
|
22.8
|
1.0
|
|
HD2
|
B:HIS136
|
5.0
|
20.8
|
1.0
|
|
HB3
|
B:ASP165
|
5.0
|
28.4
|
1.0
|
|
Magnesium binding site 5 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 5 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg303
b:40.9
occ:1.00
|
H
|
C:ASP199
|
2.1
|
27.0
|
1.0
|
|
OD1
|
C:ASP199
|
2.6
|
26.7
|
1.0
|
|
HB2
|
C:HIS263
|
2.8
|
30.4
|
1.0
|
|
OE2
|
C:GLU191
|
2.9
|
27.0
|
1.0
|
|
N
|
C:ASP199
|
2.9
|
26.8
|
1.0
|
|
HB2
|
C:TYR198
|
3.0
|
25.5
|
1.0
|
|
HA
|
C:TYR198
|
3.1
|
27.5
|
1.0
|
|
HB2
|
C:LYS201
|
3.1
|
32.9
|
1.0
|
|
HG3
|
C:GLU191
|
3.2
|
29.6
|
1.0
|
|
HB3
|
C:HIS263
|
3.2
|
30.3
|
1.0
|
|
H
|
C:ALA202
|
3.2
|
27.5
|
1.0
|
|
CB
|
C:HIS263
|
3.3
|
30.2
|
1.0
|
|
CG
|
C:ASP199
|
3.4
|
27.7
|
1.0
|
|
HB2
|
C:ALA202
|
3.5
|
28.6
|
1.0
|
|
HH12
|
C:ARG266
|
3.5
|
28.4
|
1.0
|
|
CG
|
C:HIS263
|
3.5
|
31.8
|
1.0
|
|
N
|
C:ALA202
|
3.6
|
26.9
|
1.0
|
|
O
|
C:ASP199
|
3.7
|
27.7
|
1.0
|
|
CA
|
C:TYR198
|
3.7
|
27.0
|
1.0
|
|
CD
|
C:GLU191
|
3.7
|
30.4
|
1.0
|
|
CB
|
C:TYR198
|
3.7
|
24.9
|
1.0
|
|
CA
|
C:ASP199
|
3.8
|
24.8
|
1.0
|
|
C
|
C:TYR198
|
3.8
|
29.4
|
1.0
|
|
H
|
C:LYS201
|
3.8
|
28.6
|
1.0
|
|
CG
|
C:GLU191
|
3.9
|
29.9
|
1.0
|
|
C
|
C:ASP199
|
3.9
|
27.1
|
1.0
|
|
ND1
|
C:HIS263
|
3.9
|
32.1
|
1.0
|
|
HD1
|
C:HIS263
|
4.0
|
32.1
|
0.0
|
|
HB3
|
C:TYR198
|
4.0
|
25.5
|
1.0
|
|
CB
|
C:LYS201
|
4.0
|
33.9
|
1.0
|
|
CB
|
C:ASP199
|
4.1
|
27.2
|
1.0
|
|
OD2
|
C:ASP199
|
4.1
|
32.8
|
1.0
|
|
CD2
|
C:HIS263
|
4.1
|
34.2
|
1.0
|
|
C
|
C:LYS201
|
4.2
|
27.9
|
1.0
|
|
HG2
|
C:GLU191
|
4.2
|
29.5
|
1.0
|
|
HA
|
C:ALA202
|
4.2
|
27.8
|
1.0
|
|
CB
|
C:ALA202
|
4.3
|
28.6
|
1.0
|
|
N
|
C:LYS201
|
4.3
|
27.8
|
1.0
|
|
NH1
|
C:ARG266
|
4.3
|
28.1
|
1.0
|
|
CA
|
C:ALA202
|
4.3
|
28.2
|
1.0
|
|
O
|
C:HOH406
|
4.3
|
37.9
|
1.0
|
|
HB3
|
C:LYS201
|
4.3
|
33.0
|
1.0
|
|
HB3
|
C:ASP199
|
4.4
|
26.8
|
1.0
|
|
CA
|
C:LYS201
|
4.4
|
29.1
|
1.0
|
|
HD2
|
C:HIS263
|
4.4
|
34.4
|
1.0
|
|
HE3
|
C:MET177
|
4.5
|
36.5
|
0.5
|
|
HH11
|
C:ARG266
|
4.5
|
28.3
|
1.0
|
|
HB3
|
C:ALA202
|
4.7
|
28.7
|
1.0
|
|
CE1
|
C:HIS263
|
4.7
|
40.6
|
1.0
|
|
HA
|
C:ASP199
|
4.7
|
26.1
|
1.0
|
|
HD2
|
C:TYR198
|
4.7
|
25.6
|
1.0
|
|
NE2
|
C:HIS263
|
4.8
|
37.9
|
1.0
|
|
HD2
|
C:LYS201
|
4.8
|
37.5
|
1.0
|
|
CA
|
C:HIS263
|
4.8
|
29.1
|
1.0
|
|
N
|
C:GLY200
|
4.8
|
27.6
|
1.0
|
|
OE1
|
C:GLU191
|
4.8
|
28.6
|
1.0
|
|
HE2
|
C:MET177
|
4.9
|
29.0
|
0.5
|
|
HA
|
C:HIS263
|
4.9
|
28.9
|
1.0
|
|
HB2
|
C:ASP199
|
4.9
|
26.8
|
1.0
|
|
O
|
C:LYS201
|
4.9
|
30.8
|
1.0
|
|
O
|
C:TYR198
|
5.0
|
29.6
|
1.0
|
|
Magnesium binding site 6 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 6 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg304
b:38.9
occ:1.00
|
H
|
C:PHE168
|
2.3
|
32.9
|
1.0
|
|
O
|
C:HIS136
|
2.7
|
22.3
|
1.0
|
|
HA
|
C:PHE166
|
2.7
|
32.5
|
1.0
|
|
HB2
|
C:PHE168
|
2.8
|
35.8
|
1.0
|
|
O
|
C:ASP165
|
2.8
|
34.0
|
1.0
|
|
H
|
C:ALA169
|
3.0
|
28.8
|
1.0
|
|
N
|
C:PHE168
|
3.1
|
33.6
|
1.0
|
|
N
|
C:ALA169
|
3.3
|
28.4
|
1.0
|
|
CE1
|
C:HIS136
|
3.4
|
30.2
|
1.0
|
|
HB3
|
C:ASP138
|
3.4
|
33.6
|
1.0
|
|
HB2
|
C:ALA169
|
3.4
|
32.5
|
1.0
|
|
CA
|
C:PHE166
|
3.5
|
33.8
|
1.0
|
|
C
|
C:PHE166
|
3.5
|
31.4
|
1.0
|
|
HE1
|
C:HIS136
|
3.5
|
28.8
|
1.0
|
|
ND1
|
C:HIS136
|
3.5
|
25.6
|
1.0
|
|
H
|
C:GLY167
|
3.5
|
32.1
|
1.0
|
|
N
|
C:GLY167
|
3.5
|
32.5
|
1.0
|
|
CB
|
C:PHE168
|
3.6
|
36.9
|
1.0
|
|
CA
|
C:PHE168
|
3.6
|
30.8
|
1.0
|
|
HD1
|
C:HIS136
|
3.6
|
25.5
|
0.0
|
|
HB2
|
C:ASP138
|
3.6
|
33.7
|
1.0
|
|
C
|
C:PHE168
|
3.7
|
27.6
|
1.0
|
|
C
|
C:ASP165
|
3.8
|
37.0
|
1.0
|
|
C
|
C:HIS136
|
3.8
|
28.9
|
1.0
|
|
H
|
C:ASP138
|
3.8
|
29.9
|
1.0
|
|
O
|
C:HOH446
|
3.8
|
53.3
|
1.0
|
|
NE2
|
C:HIS136
|
3.9
|
28.9
|
1.0
|
|
O
|
C:PHE166
|
3.9
|
32.4
|
1.0
|
|
CB
|
C:ASP138
|
4.0
|
33.4
|
1.0
|
|
N
|
C:PHE166
|
4.0
|
32.5
|
1.0
|
|
CG
|
C:HIS136
|
4.0
|
28.1
|
1.0
|
|
HA
|
C:HIS136
|
4.1
|
27.5
|
1.0
|
|
HA
|
C:ALA169
|
4.1
|
31.0
|
1.0
|
|
CA
|
C:ALA169
|
4.1
|
30.7
|
1.0
|
|
C
|
C:GLY167
|
4.1
|
33.4
|
1.0
|
|
N
|
C:ASP138
|
4.1
|
29.8
|
1.0
|
|
CB
|
C:ALA169
|
4.2
|
33.2
|
1.0
|
|
HB3
|
C:PHE168
|
4.2
|
35.7
|
1.0
|
|
CD2
|
C:HIS136
|
4.2
|
27.9
|
1.0
|
|
HE2
|
C:HIS136
|
4.3
|
28.8
|
0.0
|
|
CA
|
C:GLY167
|
4.4
|
31.7
|
1.0
|
|
HB2
|
C:ARG137
|
4.4
|
29.5
|
1.0
|
|
CA
|
C:HIS136
|
4.4
|
26.7
|
1.0
|
|
CG
|
C:PHE168
|
4.4
|
38.9
|
1.0
|
|
O
|
C:PHE168
|
4.5
|
29.8
|
1.0
|
|
HB3
|
C:ALA169
|
4.5
|
32.5
|
1.0
|
|
HD2
|
C:PHE168
|
4.5
|
45.3
|
1.0
|
|
HA
|
C:PHE168
|
4.6
|
31.9
|
1.0
|
|
CA
|
C:ASP138
|
4.6
|
32.0
|
1.0
|
|
N
|
C:ARG137
|
4.7
|
26.9
|
1.0
|
|
CB
|
C:PHE166
|
4.7
|
30.5
|
1.0
|
|
C
|
C:ARG137
|
4.7
|
28.7
|
1.0
|
|
HA3
|
C:GLY167
|
4.8
|
32.3
|
1.0
|
|
CD2
|
C:PHE168
|
4.8
|
47.2
|
1.0
|
|
CB
|
C:HIS136
|
4.8
|
27.2
|
1.0
|
|
HD2
|
C:HIS136
|
4.9
|
28.2
|
1.0
|
|
HB3
|
C:PHE166
|
4.9
|
31.3
|
1.0
|
|
H
|
C:PHE166
|
4.9
|
33.9
|
1.0
|
|
OD1
|
C:ASP165
|
4.9
|
43.8
|
1.0
|
|
HB1
|
C:ALA169
|
4.9
|
32.5
|
1.0
|
|
Magnesium binding site 7 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 7 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg302
b:47.0
occ:1.00
|
H
|
D:ASP199
|
2.0
|
34.5
|
1.0
|
|
OE2
|
D:GLU191
|
2.8
|
32.4
|
1.0
|
|
HB2
|
D:TYR198
|
2.8
|
28.9
|
1.0
|
|
OD1
|
D:ASP199
|
2.8
|
32.4
|
1.0
|
|
N
|
D:ASP199
|
2.9
|
34.7
|
1.0
|
|
HA
|
D:TYR198
|
3.1
|
31.9
|
1.0
|
|
HB2
|
D:HIS263
|
3.1
|
40.0
|
1.0
|
|
HG3
|
D:GLU191
|
3.1
|
32.9
|
1.0
|
|
H
|
D:ALA202
|
3.2
|
29.2
|
1.0
|
|
HB2
|
D:LYS201
|
3.2
|
35.0
|
1.0
|
|
HB2
|
D:ALA202
|
3.3
|
29.0
|
1.0
|
|
HB3
|
D:HIS263
|
3.3
|
39.9
|
1.0
|
|
HH12
|
D:ARG266
|
3.5
|
35.2
|
1.0
|
|
CB
|
D:TYR198
|
3.5
|
28.2
|
1.0
|
|
CB
|
D:HIS263
|
3.5
|
40.1
|
1.0
|
|
CA
|
D:TYR198
|
3.6
|
31.3
|
1.0
|
|
O
|
D:ASP199
|
3.6
|
30.8
|
1.0
|
|
N
|
D:ALA202
|
3.6
|
28.5
|
1.0
|
|
CG
|
D:ASP199
|
3.6
|
37.6
|
1.0
|
|
CD
|
D:GLU191
|
3.6
|
31.3
|
1.0
|
|
CG
|
D:HIS263
|
3.7
|
41.8
|
1.0
|
|
C
|
D:TYR198
|
3.7
|
35.7
|
1.0
|
|
CG
|
D:GLU191
|
3.8
|
33.7
|
1.0
|
|
CA
|
D:ASP199
|
3.8
|
33.0
|
1.0
|
|
HB3
|
D:TYR198
|
3.8
|
28.9
|
1.0
|
|
H
|
D:LYS201
|
3.8
|
31.2
|
1.0
|
|
C
|
D:ASP199
|
3.9
|
32.5
|
1.0
|
|
HG2
|
D:GLU191
|
4.0
|
32.9
|
1.0
|
|
CB
|
D:LYS201
|
4.1
|
35.5
|
1.0
|
|
CB
|
D:ALA202
|
4.1
|
28.9
|
1.0
|
|
CD2
|
D:HIS263
|
4.1
|
38.8
|
1.0
|
|
HA
|
D:ALA202
|
4.1
|
29.0
|
1.0
|
|
ND1
|
D:HIS263
|
4.1
|
49.1
|
1.0
|
|
C
|
D:LYS201
|
4.2
|
30.3
|
1.0
|
|
CB
|
D:ASP199
|
4.2
|
31.8
|
1.0
|
|
CA
|
D:ALA202
|
4.2
|
29.4
|
1.0
|
|
N
|
D:LYS201
|
4.3
|
31.4
|
1.0
|
|
HE3
|
D:MET177
|
4.3
|
44.8
|
0.5
|
|
HD1
|
D:HIS263
|
4.3
|
48.9
|
0.0
|
|
NH1
|
D:ARG266
|
4.3
|
35.7
|
1.0
|
|
HB3
|
D:LYS201
|
4.4
|
35.0
|
1.0
|
|
HD2
|
D:HIS263
|
4.4
|
39.5
|
1.0
|
|
OD2
|
D:ASP199
|
4.4
|
44.4
|
1.0
|
|
CA
|
D:LYS201
|
4.4
|
30.6
|
1.0
|
|
HB3
|
D:ALA202
|
4.5
|
29.0
|
1.0
|
|
HD1
|
D:TYR198
|
4.5
|
26.4
|
1.0
|
|
HB3
|
D:ASP199
|
4.5
|
33.4
|
1.0
|
|
HH11
|
D:ARG266
|
4.6
|
35.1
|
1.0
|
|
HA
|
D:ASP199
|
4.6
|
33.0
|
1.0
|
|
OE1
|
D:GLU191
|
4.8
|
30.9
|
1.0
|
|
CG
|
D:TYR198
|
4.8
|
28.1
|
1.0
|
|
CE1
|
D:HIS263
|
4.8
|
48.4
|
1.0
|
|
NE2
|
D:HIS263
|
4.8
|
38.3
|
1.0
|
|
N
|
D:GLY200
|
4.8
|
32.6
|
1.0
|
|
HB1
|
D:ALA202
|
4.8
|
29.1
|
1.0
|
|
O
|
D:TYR198
|
4.9
|
35.0
|
1.0
|
|
O
|
D:LYS201
|
4.9
|
30.8
|
1.0
|
|
HE2
|
D:MET177
|
4.9
|
33.3
|
0.5
|
|
N
|
D:TYR198
|
5.0
|
33.5
|
1.0
|
|
HD2
|
D:LYS201
|
5.0
|
39.8
|
1.0
|
|
CA
|
D:HIS263
|
5.0
|
37.8
|
1.0
|
|
HE1
|
D:MET177
|
5.0
|
33.3
|
0.5
|
|
Magnesium binding site 8 out
of 8 in 8p5k
Go back to
Magnesium Binding Sites List in 8p5k
Magnesium binding site 8 out
of 8 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound MRT68921
 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 MRT68921 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg303
b:41.9
occ:1.00
|
H
|
D:PHE168
|
2.2
|
26.7
|
1.0
|
|
HB2
|
D:PHE168
|
2.7
|
28.8
|
1.0
|
|
HA
|
D:PHE166
|
2.7
|
28.1
|
1.0
|
|
O
|
D:HIS136
|
2.7
|
24.7
|
1.0
|
|
O
|
D:ASP165
|
2.8
|
28.8
|
1.0
|
|
N
|
D:PHE168
|
3.0
|
26.6
|
1.0
|
|
H
|
D:ALA169
|
3.1
|
25.4
|
1.0
|
|
N
|
D:ALA169
|
3.3
|
25.0
|
1.0
|
|
H
|
D:GLY167
|
3.4
|
27.6
|
1.0
|
|
C
|
D:PHE166
|
3.4
|
27.7
|
1.0
|
|
HB3
|
D:ASP138
|
3.4
|
31.7
|
1.0
|
|
CA
|
D:PHE166
|
3.4
|
28.5
|
1.0
|
|
CE1
|
D:HIS136
|
3.5
|
23.5
|
1.0
|
|
CB
|
D:PHE168
|
3.5
|
28.6
|
1.0
|
|
N
|
D:GLY167
|
3.5
|
27.3
|
1.0
|
|
HB2
|
D:ALA169
|
3.5
|
27.6
|
1.0
|
|
CA
|
D:PHE168
|
3.5
|
25.4
|
1.0
|
|
HE1
|
D:HIS136
|
3.5
|
22.5
|
1.0
|
|
ND1
|
D:HIS136
|
3.6
|
21.4
|
1.0
|
|
HB2
|
D:ASP138
|
3.6
|
31.8
|
1.0
|
|
C
|
D:PHE168
|
3.6
|
24.1
|
1.0
|
|
HD1
|
D:HIS136
|
3.7
|
21.5
|
0.0
|
|
C
|
D:ASP165
|
3.8
|
27.8
|
1.0
|
|
C
|
D:HIS136
|
3.8
|
23.0
|
1.0
|
|
O
|
D:PHE166
|
3.9
|
28.0
|
1.0
|
|
H
|
D:ASP138
|
3.9
|
29.1
|
1.0
|
|
NE2
|
D:HIS136
|
3.9
|
21.3
|
1.0
|
|
CB
|
D:ASP138
|
4.0
|
31.9
|
1.0
|
|
N
|
D:PHE166
|
4.0
|
28.7
|
1.0
|
|
C
|
D:GLY167
|
4.1
|
27.7
|
1.0
|
|
HB3
|
D:PHE168
|
4.1
|
28.8
|
1.0
|
|
HA
|
D:ALA169
|
4.1
|
27.0
|
1.0
|
|
CG
|
D:HIS136
|
4.1
|
22.4
|
1.0
|
|
HA
|
D:HIS136
|
4.1
|
23.7
|
1.0
|
|
CA
|
D:ALA169
|
4.1
|
27.6
|
1.0
|
|
N
|
D:ASP138
|
4.2
|
28.6
|
1.0
|
|
CB
|
D:ALA169
|
4.2
|
27.6
|
1.0
|
|
HB2
|
D:ARG137
|
4.3
|
27.5
|
1.0
|
|
CA
|
D:GLY167
|
4.3
|
28.3
|
1.0
|
|
CD2
|
D:HIS136
|
4.3
|
20.5
|
1.0
|
|
HE2
|
D:HIS136
|
4.3
|
21.3
|
0.0
|
|
CG
|
D:PHE168
|
4.4
|
33.2
|
1.0
|
|
HD2
|
D:PHE168
|
4.4
|
41.2
|
1.0
|
|
CA
|
D:HIS136
|
4.5
|
23.7
|
1.0
|
|
O
|
D:PHE168
|
4.5
|
27.7
|
1.0
|
|
HA
|
D:PHE168
|
4.5
|
26.0
|
1.0
|
|
HB3
|
D:ALA169
|
4.6
|
27.6
|
1.0
|
|
CA
|
D:ASP138
|
4.7
|
29.4
|
1.0
|
|
CD2
|
D:PHE168
|
4.7
|
43.9
|
1.0
|
|
CB
|
D:PHE166
|
4.7
|
27.0
|
1.0
|
|
N
|
D:ARG137
|
4.7
|
25.5
|
1.0
|
|
HA3
|
D:GLY167
|
4.7
|
27.9
|
1.0
|
|
C
|
D:ARG137
|
4.8
|
30.7
|
1.0
|
|
OD1
|
D:ASP165
|
4.8
|
33.5
|
1.0
|
|
HB3
|
D:PHE166
|
4.9
|
27.0
|
1.0
|
|
H
|
D:PHE166
|
4.9
|
28.4
|
1.0
|
|
CB
|
D:HIS136
|
4.9
|
22.9
|
1.0
|
|
HD2
|
D:HIS136
|
4.9
|
21.1
|
1.0
|
|
Reference:
T.Battista,
M.S.Semrau,
A.Heroux,
G.Lolli,
P.Storici.
Crystal Structures of ULK1 in Complex with Kcgs Compounds To Be Published.
Page generated: Fri Oct 4 15:51:29 2024
|
