Chlorine in PDB 4a07: Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
Enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
All present enzymatic activity of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket:
2.7.11.1;
Protein crystallography data
The structure of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket, PDB code: 4a07
was solved by
J.O.Schulze,
L.A.Lopez-Garcia,
W.Froehner,
H.Zhang,
J.Navratil,
V.Hindie,
S.Zeuzem,
P.M.Alzari,
S.Neimanis,
M.Engel,
R.M.Biondi,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
36.242 /
1.85
|
|
Space group
|
C 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
148.210,
44.030,
47.670,
90.00,
101.23,
90.00
|
|
R / Rfree (%)
|
15.88 /
19.97
|
Other elements in 4a07:
The structure of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket also contains other interesting chemical elements:
Chlorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
11;
Binding sites:
The binding sites of Chlorine atom in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
(pdb code 4a07). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the
Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket, PDB code: 4a07:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Chlorine binding site 1 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 1 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl600
b:83.8
occ:1.00
|
CL6
|
A:AZ7600
|
0.0
|
83.8
|
1.0
|
|
C5
|
A:AZ7600
|
1.8
|
40.4
|
1.0
|
|
HD12
|
A:ILE119
|
2.6
|
66.0
|
1.0
|
|
C6
|
A:AZ7600
|
2.7
|
41.2
|
1.0
|
|
HG2
|
A:LYS115
|
2.8
|
33.6
|
1.0
|
|
C4
|
A:AZ7600
|
2.8
|
42.1
|
1.0
|
|
HB3
|
A:LYS115
|
2.9
|
33.1
|
1.0
|
|
CD1
|
A:ILE119
|
3.4
|
55.0
|
1.0
|
|
HD13
|
A:ILE119
|
3.4
|
66.0
|
1.0
|
|
HD3
|
A:LYS115
|
3.4
|
38.4
|
1.0
|
|
HG13
|
A:ILE119
|
3.4
|
68.8
|
1.0
|
|
CG
|
A:LYS115
|
3.4
|
28.0
|
1.0
|
|
CB
|
A:LYS115
|
3.5
|
27.6
|
1.0
|
|
HE2
|
A:LYS115
|
3.6
|
42.8
|
1.0
|
|
HA
|
A:LYS115
|
3.8
|
29.9
|
1.0
|
|
CD
|
A:LYS115
|
3.8
|
32.0
|
1.0
|
|
CG1
|
A:ILE119
|
3.9
|
57.4
|
1.0
|
|
C1
|
A:AZ7600
|
4.1
|
44.5
|
1.0
|
|
C3
|
A:AZ7600
|
4.1
|
43.0
|
1.0
|
|
CA
|
A:LYS115
|
4.1
|
25.0
|
1.0
|
|
HD11
|
A:ILE119
|
4.2
|
66.0
|
1.0
|
|
CE
|
A:LYS115
|
4.2
|
35.6
|
1.0
|
|
HG12
|
A:ILE119
|
4.2
|
68.8
|
1.0
|
|
HG3
|
A:LYS115
|
4.3
|
33.6
|
1.0
|
|
O
|
A:LYS115
|
4.3
|
36.0
|
1.0
|
|
HD12
|
A:LEU155
|
4.3
|
50.9
|
1.0
|
|
HB2
|
A:LYS115
|
4.3
|
33.1
|
1.0
|
|
C
|
A:LYS115
|
4.6
|
31.0
|
1.0
|
|
C2
|
A:AZ7600
|
4.6
|
42.0
|
1.0
|
|
HD22
|
A:LEU155
|
4.6
|
37.1
|
1.0
|
|
HD2
|
A:LYS115
|
4.7
|
38.4
|
1.0
|
|
HZ1
|
A:LYS115
|
4.7
|
46.9
|
1.0
|
|
HB
|
A:ILE118
|
4.8
|
30.0
|
1.0
|
|
HE3
|
A:LYS115
|
4.9
|
42.8
|
1.0
|
|
HG
|
A:LEU155
|
5.0
|
38.6
|
1.0
|
|
Chlorine binding site 2 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 2 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl600
b:66.4
occ:1.00
|
CL5
|
A:AZ7600
|
0.0
|
66.4
|
1.0
|
|
C1
|
A:AZ7600
|
1.8
|
44.5
|
1.0
|
|
HG11
|
A:VAL124
|
2.7
|
45.1
|
1.0
|
|
C6
|
A:AZ7600
|
2.8
|
41.2
|
1.0
|
|
C2
|
A:AZ7600
|
2.9
|
42.0
|
1.0
|
|
HB
|
A:VAL127
|
2.9
|
27.1
|
1.0
|
|
HG12
|
A:VAL127
|
3.4
|
33.5
|
1.0
|
|
HA
|
A:VAL124
|
3.4
|
37.8
|
1.0
|
|
HD12
|
A:LEU155
|
3.4
|
50.9
|
1.0
|
|
N7
|
A:AZ7600
|
3.4
|
45.2
|
1.0
|
|
HG1
|
A:THR128
|
3.4
|
31.9
|
1.0
|
|
HG13
|
A:VAL127
|
3.6
|
33.5
|
1.0
|
|
CG1
|
A:VAL124
|
3.7
|
37.6
|
1.0
|
|
HG23
|
A:VAL124
|
3.7
|
51.3
|
1.0
|
|
CB
|
A:VAL127
|
3.7
|
22.6
|
1.0
|
|
CG1
|
A:VAL127
|
3.7
|
27.9
|
1.0
|
|
HD11
|
A:LEU155
|
3.7
|
50.9
|
1.0
|
|
HG22
|
A:ILE118
|
3.8
|
33.0
|
1.0
|
|
O
|
A:VAL124
|
3.8
|
26.0
|
1.0
|
|
CD1
|
A:LEU155
|
3.9
|
42.4
|
1.0
|
|
OG1
|
A:THR128
|
4.0
|
26.6
|
1.0
|
|
HG13
|
A:VAL124
|
4.1
|
45.1
|
1.0
|
|
C5
|
A:AZ7600
|
4.1
|
40.4
|
1.0
|
|
CA
|
A:VAL124
|
4.1
|
31.5
|
1.0
|
|
HD13
|
A:LEU155
|
4.1
|
50.9
|
1.0
|
|
H
|
A:THR128
|
4.2
|
20.2
|
1.0
|
|
HG22
|
A:VAL127
|
4.2
|
33.2
|
1.0
|
|
C3
|
A:AZ7600
|
4.2
|
43.0
|
1.0
|
|
HG12
|
A:VAL124
|
4.2
|
45.1
|
1.0
|
|
CB
|
A:VAL124
|
4.3
|
37.2
|
1.0
|
|
CG2
|
A:VAL124
|
4.4
|
42.8
|
1.0
|
|
C
|
A:VAL124
|
4.5
|
27.6
|
1.0
|
|
N
|
A:THR128
|
4.5
|
16.9
|
1.0
|
|
CG2
|
A:VAL127
|
4.5
|
27.7
|
1.0
|
|
C4
|
A:AZ7600
|
4.6
|
42.1
|
1.0
|
|
CG2
|
A:ILE118
|
4.7
|
27.5
|
1.0
|
|
HG11
|
A:VAL127
|
4.7
|
33.5
|
1.0
|
|
C8
|
A:AZ7600
|
4.7
|
47.2
|
1.0
|
|
HG23
|
A:ILE118
|
4.7
|
33.0
|
1.0
|
|
HG21
|
A:VAL127
|
4.8
|
33.2
|
1.0
|
|
CA
|
A:VAL127
|
4.9
|
23.1
|
1.0
|
|
C
|
A:VAL127
|
4.9
|
19.4
|
1.0
|
|
HG22
|
A:VAL124
|
4.9
|
51.3
|
1.0
|
|
HA
|
A:THR128
|
5.0
|
28.0
|
1.0
|
|
Chlorine binding site 3 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 3 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl600
b:62.9
occ:1.00
|
CL9
|
A:AZ7600
|
0.0
|
62.9
|
1.0
|
|
C15
|
A:AZ7600
|
1.8
|
42.2
|
1.0
|
|
HB3
|
A:LEU155
|
2.6
|
27.2
|
1.0
|
|
C16
|
A:AZ7600
|
2.8
|
31.0
|
1.0
|
|
C14
|
A:AZ7600
|
2.8
|
38.7
|
1.0
|
|
CE1
|
A:PHE157
|
3.0
|
53.2
|
1.0
|
|
CZ
|
A:PHE157
|
3.1
|
39.6
|
1.0
|
|
HE1
|
A:PHE157
|
3.2
|
63.8
|
1.0
|
|
CD1
|
A:PHE157
|
3.3
|
44.1
|
1.0
|
|
HZ
|
A:PHE157
|
3.4
|
47.5
|
1.0
|
|
CB
|
A:LEU155
|
3.5
|
22.6
|
1.0
|
|
CE2
|
A:PHE157
|
3.6
|
37.5
|
1.0
|
|
HB
|
A:THR148
|
3.6
|
34.2
|
1.0
|
|
H
|
A:TYR156
|
3.6
|
18.5
|
1.0
|
|
HD11
|
A:LEU155
|
3.7
|
50.9
|
1.0
|
|
HD1
|
A:PHE157
|
3.7
|
52.9
|
1.0
|
|
HB2
|
A:LEU155
|
3.7
|
27.2
|
1.0
|
|
CG
|
A:PHE157
|
3.8
|
25.0
|
1.0
|
|
O
|
A:TYR156
|
3.8
|
13.3
|
1.0
|
|
N
|
A:TYR156
|
3.9
|
15.4
|
1.0
|
|
CD2
|
A:PHE157
|
3.9
|
32.1
|
1.0
|
|
HD23
|
A:LEU155
|
3.9
|
37.1
|
1.0
|
|
HD11
|
A:LEU113
|
3.9
|
31.9
|
1.0
|
|
C
|
A:TYR156
|
4.0
|
15.6
|
1.0
|
|
C17
|
A:AZ7600
|
4.1
|
38.6
|
1.0
|
|
C13
|
A:AZ7600
|
4.1
|
31.0
|
1.0
|
|
HG11
|
A:VAL127
|
4.1
|
33.5
|
1.0
|
|
HE2
|
A:PHE157
|
4.1
|
45.0
|
1.0
|
|
C
|
A:LEU155
|
4.2
|
19.6
|
1.0
|
|
HG12
|
A:VAL127
|
4.3
|
33.5
|
1.0
|
|
CA
|
A:LEU155
|
4.3
|
18.7
|
1.0
|
|
HG13
|
A:VAL127
|
4.3
|
33.5
|
1.0
|
|
HG23
|
A:THR148
|
4.3
|
26.7
|
1.0
|
|
N
|
A:PHE157
|
4.3
|
11.1
|
1.0
|
|
CG
|
A:LEU155
|
4.4
|
32.2
|
1.0
|
|
CD1
|
A:LEU155
|
4.4
|
42.4
|
1.0
|
|
HA
|
A:LEU155
|
4.4
|
22.4
|
1.0
|
|
HG22
|
A:THR148
|
4.4
|
26.7
|
1.0
|
|
HA
|
A:PHE157
|
4.4
|
17.7
|
1.0
|
|
HD2
|
A:ARG131
|
4.4
|
49.6
|
1.0
|
|
CG1
|
A:VAL127
|
4.5
|
27.9
|
1.0
|
|
CB
|
A:THR148
|
4.5
|
28.5
|
1.0
|
|
CA
|
A:TYR156
|
4.5
|
16.4
|
1.0
|
|
HD13
|
A:LEU113
|
4.5
|
31.9
|
1.0
|
|
CD1
|
A:LEU113
|
4.5
|
26.6
|
1.0
|
|
HD12
|
A:LEU113
|
4.5
|
31.9
|
1.0
|
|
HD2
|
A:PHE157
|
4.5
|
38.5
|
1.0
|
|
C12
|
A:AZ7600
|
4.6
|
38.4
|
1.0
|
|
CD2
|
A:LEU155
|
4.6
|
30.9
|
1.0
|
|
CG2
|
A:THR148
|
4.6
|
22.2
|
1.0
|
|
HD13
|
A:LEU155
|
4.6
|
50.9
|
1.0
|
|
CA
|
A:PHE157
|
4.7
|
14.8
|
1.0
|
|
H
|
A:PHE157
|
4.7
|
13.3
|
1.0
|
|
O
|
A:PHE149
|
4.8
|
17.8
|
1.0
|
|
CB
|
A:PHE157
|
4.8
|
12.2
|
1.0
|
|
H
|
A:PHE149
|
4.8
|
21.9
|
1.0
|
|
HA
|
A:TYR156
|
4.9
|
19.6
|
1.0
|
|
O
|
A:LEU155
|
4.9
|
14.1
|
1.0
|
|
HB2
|
A:ARG131
|
4.9
|
18.8
|
1.0
|
|
HD21
|
A:LEU155
|
5.0
|
37.1
|
1.0
|
|
Chlorine binding site 4 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 4 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl700
b:38.1
occ:1.00
|
CL6
|
A:AZ7700
|
0.0
|
38.1
|
1.0
|
|
C5
|
A:AZ7700
|
1.8
|
34.3
|
1.0
|
|
HA
|
A:ARG283
|
2.5
|
22.6
|
1.0
|
|
C4
|
A:AZ7700
|
2.7
|
33.8
|
1.0
|
|
C6
|
A:AZ7700
|
2.8
|
35.0
|
1.0
|
|
HG2
|
A:PRO280
|
2.9
|
22.4
|
1.0
|
|
HG2
|
A:GLN247
|
3.2
|
33.3
|
1.0
|
|
O
|
A:PHE282
|
3.2
|
16.9
|
1.0
|
|
H
|
A:ALA284
|
3.2
|
13.5
|
1.0
|
|
HG2
|
A:ARG283
|
3.4
|
26.4
|
1.0
|
|
CA
|
A:ARG283
|
3.5
|
18.8
|
1.0
|
|
HG3
|
A:GLN247
|
3.7
|
33.3
|
1.0
|
|
HD2
|
A:PRO280
|
3.7
|
17.7
|
1.0
|
|
CG
|
A:PRO280
|
3.7
|
18.7
|
1.0
|
|
CG
|
A:GLN247
|
3.9
|
27.7
|
1.0
|
|
HD12
|
A:ILE290
|
3.9
|
18.5
|
1.0
|
|
N
|
A:ALA284
|
4.0
|
11.3
|
1.0
|
|
HG3
|
A:PRO280
|
4.0
|
22.4
|
1.0
|
|
C
|
A:PHE282
|
4.0
|
22.3
|
1.0
|
|
HB3
|
A:ARG283
|
4.0
|
23.1
|
1.0
|
|
C3
|
A:AZ7700
|
4.0
|
26.7
|
1.0
|
|
C1
|
A:AZ7700
|
4.1
|
34.0
|
1.0
|
|
CG
|
A:ARG283
|
4.1
|
22.0
|
1.0
|
|
CB
|
A:ARG283
|
4.1
|
19.2
|
1.0
|
|
N
|
A:ARG283
|
4.2
|
16.5
|
1.0
|
|
CD
|
A:PRO280
|
4.3
|
14.7
|
1.0
|
|
O
|
A:ALA284
|
4.3
|
19.9
|
1.0
|
|
C
|
A:ARG283
|
4.3
|
15.4
|
1.0
|
|
HB3
|
A:GLN247
|
4.3
|
21.5
|
1.0
|
|
HG3
|
A:ARG283
|
4.3
|
26.4
|
1.0
|
|
HD11
|
A:ILE290
|
4.3
|
18.5
|
1.0
|
|
HG12
|
A:ILE290
|
4.4
|
17.8
|
1.0
|
|
O
|
A:HOH2153
|
4.5
|
11.3
|
1.0
|
|
CD1
|
A:ILE290
|
4.5
|
15.4
|
1.0
|
|
HB3
|
A:LEU279
|
4.6
|
13.4
|
1.0
|
|
O
|
A:HOH2164
|
4.6
|
49.1
|
1.0
|
|
C2
|
A:AZ7700
|
4.6
|
28.0
|
1.0
|
|
O
|
A:PRO280
|
4.6
|
10.8
|
1.0
|
|
CB
|
A:GLN247
|
4.7
|
17.9
|
1.0
|
|
HB2
|
A:PRO280
|
4.8
|
11.5
|
1.0
|
|
HE21
|
A:GLN247
|
4.8
|
49.2
|
1.0
|
|
CB
|
A:PRO280
|
4.9
|
9.6
|
1.0
|
|
HD3
|
A:PRO280
|
5.0
|
17.7
|
1.0
|
|
CD
|
A:GLN247
|
5.0
|
33.9
|
1.0
|
|
Chlorine binding site 5 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 5 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl700
b:66.9
occ:1.00
|
CL5
|
A:AZ7700
|
0.0
|
66.9
|
1.0
|
|
C1
|
A:AZ7700
|
1.8
|
34.0
|
1.0
|
|
C6
|
A:AZ7700
|
2.8
|
35.0
|
1.0
|
|
C2
|
A:AZ7700
|
2.8
|
28.0
|
1.0
|
|
N7
|
A:AZ7700
|
3.4
|
31.8
|
1.0
|
|
HD11
|
A:LEU279
|
3.5
|
32.6
|
1.0
|
|
HD12
|
A:LEU279
|
3.9
|
32.6
|
1.0
|
|
C5
|
A:AZ7700
|
4.1
|
34.3
|
1.0
|
|
CD1
|
A:LEU279
|
4.1
|
27.2
|
1.0
|
|
C3
|
A:AZ7700
|
4.2
|
26.7
|
1.0
|
|
HD23
|
A:LEU279
|
4.6
|
28.3
|
1.0
|
|
C4
|
A:AZ7700
|
4.6
|
33.8
|
1.0
|
|
HD13
|
A:LEU279
|
4.7
|
32.6
|
1.0
|
|
C8
|
A:AZ7700
|
4.7
|
36.5
|
1.0
|
|
HD22
|
A:LEU279
|
4.9
|
28.3
|
1.0
|
|
Chlorine binding site 6 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 6 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl700
b:38.3
occ:1.00
|
CL9
|
A:AZ7700
|
0.0
|
38.3
|
1.0
|
|
C15
|
A:AZ7700
|
1.8
|
28.5
|
1.0
|
|
C16
|
A:AZ7700
|
2.7
|
28.6
|
1.0
|
|
C14
|
A:AZ7700
|
2.8
|
24.4
|
1.0
|
|
HA2
|
A:GLY175
|
3.1
|
18.2
|
1.0
|
|
HA3
|
A:GLY278
|
3.6
|
11.4
|
1.0
|
|
HA
|
A:ARG172
|
3.8
|
19.2
|
1.0
|
|
CA
|
A:GLY175
|
4.0
|
15.2
|
1.0
|
|
HA2
|
A:GLY278
|
4.0
|
11.4
|
1.0
|
|
C17
|
A:AZ7700
|
4.1
|
29.9
|
1.0
|
|
C13
|
A:AZ7700
|
4.1
|
27.9
|
1.0
|
|
CA
|
A:GLY278
|
4.2
|
9.5
|
1.0
|
|
HA3
|
A:GLY175
|
4.2
|
18.2
|
1.0
|
|
O
|
A:GLY278
|
4.2
|
15.8
|
1.0
|
|
O
|
A:ILE171
|
4.3
|
14.7
|
1.0
|
|
HD21
|
A:LEU279
|
4.3
|
28.3
|
1.0
|
|
HD22
|
A:LEU279
|
4.4
|
28.3
|
1.0
|
|
O
|
A:ARG172
|
4.4
|
21.7
|
1.0
|
|
C
|
A:GLY278
|
4.4
|
15.8
|
1.0
|
|
O
|
A:GLY175
|
4.4
|
17.5
|
1.0
|
|
C12
|
A:AZ7700
|
4.6
|
30.8
|
1.0
|
|
HG23
|
A:ILE171
|
4.6
|
17.9
|
1.0
|
|
H
|
A:GLY175
|
4.7
|
17.3
|
1.0
|
|
CA
|
A:ARG172
|
4.7
|
16.0
|
1.0
|
|
HG
|
A:LEU279
|
4.7
|
32.3
|
1.0
|
|
C
|
A:GLY175
|
4.7
|
16.5
|
1.0
|
|
CD2
|
A:LEU279
|
4.8
|
23.6
|
1.0
|
|
N
|
A:GLY175
|
4.8
|
14.4
|
1.0
|
|
C
|
A:ARG172
|
5.0
|
21.6
|
1.0
|
|
Chlorine binding site 7 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 7 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl850
b:41.8
occ:1.00
|
HB2
|
A:GLU252
|
3.1
|
18.2
|
1.0
|
|
HB2
|
A:SER258
|
3.2
|
27.1
|
1.0
|
|
HB2
|
A:GLU256
|
3.6
|
27.4
|
1.0
|
|
HG2
|
A:ARG238
|
3.7
|
36.6
|
1.0
|
|
HG3
|
A:GLU256
|
3.7
|
53.5
|
1.0
|
|
HG3
|
A:GLU252
|
3.9
|
14.7
|
1.0
|
|
CB
|
A:GLU252
|
4.0
|
15.2
|
1.0
|
|
CD
|
A:ARG238
|
4.0
|
43.2
|
1.0
|
|
HB3
|
A:GLU256
|
4.1
|
27.4
|
1.0
|
|
CB
|
A:SER258
|
4.1
|
22.6
|
1.0
|
|
SD
|
A:CSS260
|
4.2
|
54.6
|
1.0
|
|
CB
|
A:GLU256
|
4.2
|
22.8
|
1.0
|
|
HB3
|
A:SER258
|
4.2
|
27.1
|
1.0
|
|
HB3
|
A:GLU252
|
4.2
|
18.2
|
1.0
|
|
O
|
A:SER258
|
4.2
|
15.6
|
1.0
|
|
CG
|
A:ARG238
|
4.4
|
30.5
|
1.0
|
|
CG
|
A:GLU256
|
4.4
|
44.6
|
1.0
|
|
CG
|
A:GLU252
|
4.5
|
12.2
|
1.0
|
|
C
|
A:SER258
|
4.6
|
17.0
|
1.0
|
|
H
|
A:SER258
|
4.8
|
14.0
|
1.0
|
|
HG2
|
A:GLU256
|
4.9
|
53.5
|
1.0
|
|
CA
|
A:SER258
|
4.9
|
14.5
|
1.0
|
|
HG2
|
A:GLU252
|
5.0
|
14.7
|
1.0
|
|
HG3
|
A:ARG238
|
5.0
|
36.6
|
1.0
|
|
Chlorine binding site 8 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 8 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl860
b:39.2
occ:1.00
|
HG2
|
A:PRO340
|
3.2
|
37.5
|
1.0
|
|
HB3
|
A:ASP311
|
3.2
|
17.8
|
1.0
|
|
HA
|
A:LYS308
|
3.3
|
20.7
|
1.0
|
|
HB2
|
A:PRO340
|
3.3
|
32.7
|
1.0
|
|
HG2
|
A:LYS308
|
3.4
|
22.9
|
1.0
|
|
HB2
|
A:ASP311
|
3.5
|
17.8
|
1.0
|
|
HE1
|
A:HIS339
|
3.6
|
18.7
|
1.0
|
|
CB
|
A:ASP311
|
3.6
|
14.8
|
1.0
|
|
CG
|
A:ASP311
|
3.7
|
22.7
|
1.0
|
|
OD2
|
A:ASP311
|
3.7
|
17.4
|
1.0
|
|
CG
|
A:PRO340
|
3.9
|
31.2
|
1.0
|
|
CE1
|
A:HIS339
|
4.0
|
15.6
|
1.0
|
|
CB
|
A:PRO340
|
4.0
|
27.3
|
1.0
|
|
HD2
|
A:PRO340
|
4.0
|
22.8
|
1.0
|
|
HE2
|
A:HIS339
|
4.0
|
21.1
|
1.0
|
|
CA
|
A:LYS308
|
4.2
|
17.2
|
1.0
|
|
NE2
|
A:HIS339
|
4.2
|
17.6
|
1.0
|
|
CG
|
A:LYS308
|
4.3
|
19.1
|
1.0
|
|
OD1
|
A:ASP311
|
4.3
|
22.5
|
1.0
|
|
HB3
|
A:LYS308
|
4.4
|
24.8
|
1.0
|
|
HB3
|
A:PRO340
|
4.4
|
32.7
|
1.0
|
|
CB
|
A:LYS308
|
4.5
|
20.7
|
1.0
|
|
CD
|
A:PRO340
|
4.5
|
19.0
|
1.0
|
|
HG3
|
A:LYS308
|
4.6
|
22.9
|
1.0
|
|
O
|
A:LYS308
|
4.6
|
10.7
|
1.0
|
|
HG3
|
A:PRO340
|
4.7
|
37.5
|
1.0
|
|
ND1
|
A:HIS339
|
4.9
|
12.7
|
1.0
|
|
C
|
A:LYS308
|
4.9
|
13.8
|
1.0
|
|
O
|
A:PRO307
|
5.0
|
14.4
|
1.0
|
|
Chlorine binding site 9 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 9 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 9 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl870
b:55.9
occ:1.00
|
H
|
A:LEU350
|
2.9
|
47.9
|
1.0
|
|
HB3
|
A:LEU350
|
2.9
|
31.3
|
1.0
|
|
HD1
|
A:HIS351
|
3.0
|
30.5
|
1.0
|
|
HG
|
A:SER191
|
3.0
|
18.3
|
0.7
|
|
H
|
A:HIS351
|
3.2
|
22.1
|
1.0
|
|
HB2
|
A:LEU350
|
3.5
|
31.3
|
1.0
|
|
N
|
A:LEU350
|
3.5
|
39.9
|
1.0
|
|
CB
|
A:LEU350
|
3.6
|
26.1
|
1.0
|
|
O
|
A:HOH2066
|
3.6
|
17.1
|
1.0
|
|
OG
|
A:SER191
|
3.8
|
15.2
|
0.7
|
|
HE2
|
A:PHE141
|
3.8
|
19.4
|
1.0
|
|
HB3
|
A:HIS351
|
3.8
|
22.4
|
1.0
|
|
ND1
|
A:HIS351
|
3.8
|
25.4
|
1.0
|
|
N
|
A:HIS351
|
3.9
|
18.5
|
1.0
|
|
O
|
A:TRP347
|
3.9
|
30.5
|
1.0
|
|
O
|
A:HOH2112
|
3.9
|
31.8
|
1.0
|
|
CA
|
A:LEU350
|
4.0
|
31.4
|
1.0
|
|
CE2
|
A:PHE141
|
4.1
|
16.2
|
1.0
|
|
HZ
|
A:PHE141
|
4.1
|
15.4
|
1.0
|
|
HB3
|
A:SER191
|
4.2
|
15.9
|
0.3
|
|
H
|
A:ASN349
|
4.2
|
36.0
|
1.0
|
|
HA
|
A:ASN349
|
4.3
|
48.3
|
1.0
|
|
HE1
|
A:HIS139
|
4.3
|
14.9
|
1.0
|
|
HE2
|
A:HIS139
|
4.3
|
15.8
|
1.0
|
|
CZ
|
A:PHE141
|
4.3
|
12.8
|
1.0
|
|
HG2
|
A:PRO140
|
4.4
|
30.2
|
1.0
|
|
C
|
A:LEU350
|
4.4
|
23.9
|
1.0
|
|
C
|
A:ASN349
|
4.4
|
41.6
|
1.0
|
|
N
|
A:ASN349
|
4.4
|
30.0
|
1.0
|
|
CB
|
A:HIS351
|
4.5
|
18.7
|
1.0
|
|
HD21
|
A:LEU350
|
4.5
|
26.4
|
1.0
|
|
CA
|
A:ASN349
|
4.6
|
40.3
|
1.0
|
|
CG
|
A:HIS351
|
4.6
|
28.0
|
1.0
|
|
CE1
|
A:HIS139
|
4.8
|
12.4
|
1.0
|
|
NE2
|
A:HIS139
|
4.8
|
13.2
|
1.0
|
|
CA
|
A:HIS351
|
4.8
|
28.9
|
1.0
|
|
CE1
|
A:HIS351
|
4.8
|
25.7
|
1.0
|
|
CG
|
A:LEU350
|
4.8
|
30.2
|
1.0
|
|
CB
|
A:SER191
|
4.9
|
13.2
|
0.3
|
|
CB
|
A:SER191
|
4.9
|
12.8
|
0.7
|
|
OG
|
A:SER191
|
4.9
|
11.6
|
0.3
|
|
HA
|
A:GLU348
|
4.9
|
41.2
|
1.0
|
|
HA
|
A:LEU350
|
4.9
|
37.6
|
1.0
|
|
HE1
|
A:HIS351
|
4.9
|
30.9
|
1.0
|
|
CD2
|
A:PHE141
|
4.9
|
16.9
|
1.0
|
|
HG3
|
A:PRO140
|
4.9
|
30.2
|
1.0
|
|
HB2
|
A:SER191
|
4.9
|
15.4
|
0.7
|
|
HB3
|
A:SER191
|
5.0
|
15.4
|
0.7
|
|
Chlorine binding site 10 out
of 11 in 4a07
Go back to
Chlorine Binding Sites List in 4a07
Chlorine binding site 10 out
of 11 in the Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 10 of Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the Pif-Pocket within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl880
b:45.7
occ:1.00
|
HG22
|
A:VAL249
|
3.1
|
26.3
|
1.0
|
|
HE1
|
A:PHE291
|
3.2
|
14.7
|
1.0
|
|
HZ
|
A:PHE291
|
3.2
|
14.9
|
1.0
|
|
HE2
|
A:PHE242
|
3.3
|
46.2
|
1.0
|
|
HA
|
A:ALA246
|
3.3
|
17.0
|
1.0
|
|
HB
|
A:VAL249
|
3.3
|
25.0
|
1.0
|
|
HZ
|
A:PHE242
|
3.5
|
45.2
|
1.0
|
|
HG12
|
A:VAL249
|
3.7
|
24.3
|
1.0
|
|
CE2
|
A:PHE242
|
3.7
|
38.5
|
1.0
|
|
CG2
|
A:VAL249
|
3.8
|
21.9
|
1.0
|
|
CE1
|
A:PHE291
|
3.8
|
12.3
|
1.0
|
|
CZ
|
A:PHE291
|
3.8
|
12.4
|
1.0
|
|
CZ
|
A:PHE242
|
3.8
|
37.6
|
1.0
|
|
N
|
A:ALA246
|
3.8
|
11.1
|
1.0
|
|
HG21
|
A:VAL249
|
3.9
|
26.3
|
1.0
|
|
CB
|
A:VAL249
|
3.9
|
20.8
|
1.0
|
|
H
|
A:ALA246
|
4.0
|
13.3
|
1.0
|
|
CA
|
A:ALA246
|
4.0
|
14.2
|
1.0
|
|
C
|
A:THR245
|
4.0
|
13.4
|
1.0
|
|
C
|
A:GLY244
|
4.1
|
20.7
|
1.0
|
|
N
|
A:THR245
|
4.1
|
12.7
|
1.0
|
|
HA
|
A:THR245
|
4.2
|
17.7
|
1.0
|
|
O
|
A:GLY244
|
4.2
|
24.0
|
1.0
|
|
HB3
|
A:ALA246
|
4.2
|
14.9
|
1.0
|
|
HA3
|
A:GLY244
|
4.3
|
17.6
|
1.0
|
|
CG1
|
A:VAL249
|
4.3
|
20.2
|
1.0
|
|
H
|
A:THR245
|
4.4
|
15.2
|
1.0
|
|
CA
|
A:THR245
|
4.4
|
14.8
|
1.0
|
|
O
|
A:THR245
|
4.5
|
10.4
|
1.0
|
|
HG23
|
A:VAL249
|
4.6
|
26.3
|
1.0
|
|
CA
|
A:GLY244
|
4.6
|
14.7
|
1.0
|
|
HD22
|
A:LEU254
|
4.6
|
23.8
|
1.0
|
|
CB
|
A:ALA246
|
4.7
|
12.4
|
1.0
|
|
HG13
|
A:VAL249
|
4.7
|
24.3
|
1.0
|
|
O
|
A:VAL243
|
4.7
|
14.8
|
1.0
|
|
CD2
|
A:PHE242
|
4.8
|
27.5
|
1.0
|
|
N
|
A:GLY244
|
4.8
|
14.7
|
1.0
|
|
HD21
|
A:LEU253
|
4.9
|
32.1
|
1.0
|
|
C
|
A:VAL243
|
4.9
|
19.5
|
1.0
|
|
CE1
|
A:PHE242
|
4.9
|
37.6
|
1.0
|
|
Reference:
L.A.Lopez-Garcia,
J.O.Schulze,
W.Frohner,
H.Zhang,
E.Suss,
N.Weber,
J.Navratil,
S.Amon,
V.Hindie,
S.Zeuzem,
T.J.Jorgensen,
P.M.Alzari,
S.Neimanis,
M.Engel,
R.M.Biondi.
Allosteric Regulation of Protein Kinase Pkczeta By the N- Terminal C1 Domain and Small Compounds to the Pif-Pocket. Chem.Biol. V. 18 1463 2011.
ISSN: ISSN 1074-5521
PubMed: 22118680
DOI: 10.1016/J.CHEMBIOL.2011.08.010
Page generated: Sun Jul 21 08:44:10 2024
|
