Chlorine in PDB 7vxg: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453:
3.1.3.48;
Protein crystallography data
The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453, PDB code: 7vxg
was solved by
T.H.Li,
H.T.Guo,
X.Y.Ji,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
38.14 /
2.10
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
45.403,
55.596,
218.839,
88.66,
102.01,
96.19
|
|
R / Rfree (%)
|
27 /
32.5
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
(pdb code 7vxg). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453, PDB code: 7vxg:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 1 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:29.2
occ:1.00
|
CL1
|
A:83Q601
|
0.0
|
29.2
|
1.0
|
|
C2
|
A:83Q601
|
1.7
|
19.9
|
1.0
|
|
C24
|
A:83Q601
|
2.6
|
15.8
|
1.0
|
|
C3
|
A:83Q601
|
2.7
|
14.1
|
1.0
|
|
CL2
|
A:83Q601
|
2.9
|
25.9
|
1.0
|
|
HG3
|
A:GLN257
|
2.9
|
34.8
|
1.0
|
|
HG2
|
A:GLN495
|
3.0
|
36.8
|
1.0
|
|
HD2
|
A:ARG111
|
3.2
|
33.3
|
1.0
|
|
S4
|
A:83Q601
|
3.3
|
20.2
|
1.0
|
|
HD12
|
A:LEU254
|
3.5
|
33.2
|
1.0
|
|
HB2
|
A:GLN495
|
3.6
|
36.9
|
1.0
|
|
CG
|
A:GLN495
|
3.7
|
27.5
|
1.0
|
|
CD
|
A:GLN495
|
3.8
|
28.4
|
1.0
|
|
CG
|
A:GLN257
|
3.8
|
29.7
|
1.0
|
|
HB2
|
A:GLN257
|
3.9
|
34.2
|
1.0
|
|
HB3
|
A:GLN257
|
3.9
|
34.2
|
1.0
|
|
C23
|
A:83Q601
|
3.9
|
20.8
|
1.0
|
|
C21
|
A:83Q601
|
4.0
|
19.0
|
1.0
|
|
CB
|
A:GLN495
|
4.0
|
27.5
|
1.0
|
|
HB3
|
A:GLN495
|
4.1
|
36.9
|
1.0
|
|
CD
|
A:ARG111
|
4.1
|
28.3
|
1.0
|
|
CB
|
A:GLN257
|
4.1
|
28.9
|
1.0
|
|
OE1
|
A:GLN495
|
4.2
|
32.0
|
1.0
|
|
NE
|
A:ARG111
|
4.2
|
31.3
|
1.0
|
|
NE2
|
A:GLN495
|
4.2
|
32.1
|
1.0
|
|
HH11
|
A:ARG111
|
4.3
|
43.4
|
1.0
|
|
HE21
|
A:GLN495
|
4.4
|
46.4
|
1.0
|
|
CZ
|
A:ARG111
|
4.4
|
32.3
|
1.0
|
|
CD1
|
A:LEU254
|
4.4
|
26.0
|
1.0
|
|
HG2
|
A:GLN257
|
4.4
|
34.8
|
1.0
|
|
NH1
|
A:ARG111
|
4.4
|
32.4
|
1.0
|
|
C22
|
A:83Q601
|
4.5
|
21.1
|
1.0
|
|
HG3
|
A:GLN495
|
4.5
|
36.8
|
1.0
|
|
HD11
|
A:LEU254
|
4.5
|
33.2
|
1.0
|
|
HD3
|
A:ARG111
|
4.5
|
33.3
|
1.0
|
|
HE
|
A:ARG111
|
4.5
|
42.0
|
1.0
|
|
HA
|
A:LEU254
|
4.6
|
34.2
|
1.0
|
|
OE1
|
A:GLN257
|
4.6
|
31.6
|
1.0
|
|
H231
|
A:83Q601
|
4.6
|
25.8
|
1.0
|
|
HE22
|
A:GLN495
|
4.7
|
46.4
|
1.0
|
|
HD13
|
A:LEU254
|
4.7
|
33.2
|
1.0
|
|
HA
|
A:LYS492
|
4.7
|
37.6
|
1.0
|
|
CD
|
A:GLN257
|
4.7
|
33.9
|
1.0
|
|
H211
|
A:83Q601
|
4.8
|
23.6
|
1.0
|
|
HH12
|
A:ARG111
|
4.9
|
43.4
|
1.0
|
|
NH2
|
A:ARG111
|
5.0
|
31.6
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 2 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl601
b:25.9
occ:1.00
|
CL2
|
A:83Q601
|
0.0
|
25.9
|
1.0
|
|
C24
|
A:83Q601
|
1.7
|
15.8
|
1.0
|
|
C2
|
A:83Q601
|
2.6
|
19.9
|
1.0
|
|
C23
|
A:83Q601
|
2.6
|
20.8
|
1.0
|
|
H231
|
A:83Q601
|
2.7
|
25.8
|
1.0
|
|
CL1
|
A:83Q601
|
2.9
|
29.2
|
1.0
|
|
HG2
|
A:GLN495
|
2.9
|
36.8
|
1.0
|
|
HA
|
A:LYS492
|
3.3
|
37.6
|
1.0
|
|
HB3
|
A:GLN495
|
3.4
|
36.9
|
1.0
|
|
CG
|
A:GLN495
|
3.8
|
27.5
|
1.0
|
|
C3
|
A:83Q601
|
3.9
|
14.1
|
1.0
|
|
C22
|
A:83Q601
|
3.9
|
21.1
|
1.0
|
|
CB
|
A:GLN495
|
4.0
|
27.5
|
1.0
|
|
HG3
|
A:LYS492
|
4.1
|
37.6
|
1.0
|
|
HB2
|
A:GLN495
|
4.1
|
36.9
|
1.0
|
|
HG3
|
A:GLN495
|
4.2
|
36.8
|
1.0
|
|
CA
|
A:LYS492
|
4.3
|
28.9
|
1.0
|
|
HB2
|
A:LYS492
|
4.3
|
32.8
|
1.0
|
|
HD2
|
A:LYS492
|
4.3
|
38.0
|
1.0
|
|
C21
|
A:83Q601
|
4.4
|
19.0
|
1.0
|
|
HH12
|
A:ARG111
|
4.5
|
43.4
|
1.0
|
|
NH1
|
A:ARG111
|
4.6
|
32.4
|
1.0
|
|
CB
|
A:LYS492
|
4.6
|
26.8
|
1.0
|
|
H221
|
A:83Q601
|
4.7
|
26.1
|
1.0
|
|
CG
|
A:LYS492
|
4.7
|
29.0
|
1.0
|
|
O
|
A:LYS492
|
4.7
|
24.4
|
1.0
|
|
HH22
|
A:ARG111
|
4.7
|
42.6
|
1.0
|
|
CZ
|
A:ARG111
|
4.7
|
32.3
|
1.0
|
|
HH11
|
A:ARG111
|
4.8
|
43.4
|
1.0
|
|
NH2
|
A:ARG111
|
4.8
|
31.6
|
1.0
|
|
CD
|
A:GLN495
|
4.8
|
28.4
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 3 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:31.1
occ:1.00
|
CL1
|
B:83Q601
|
0.0
|
31.1
|
1.0
|
|
C2
|
B:83Q601
|
1.6
|
21.5
|
1.0
|
|
C24
|
B:83Q601
|
2.5
|
18.5
|
1.0
|
|
C3
|
B:83Q601
|
2.6
|
11.5
|
1.0
|
|
CL2
|
B:83Q601
|
2.9
|
24.3
|
1.0
|
|
HG3
|
B:GLN257
|
3.0
|
35.0
|
1.0
|
|
HG2
|
B:GLN495
|
3.1
|
38.8
|
1.0
|
|
S4
|
B:83Q601
|
3.2
|
22.3
|
1.0
|
|
HD2
|
B:ARG111
|
3.4
|
39.9
|
1.0
|
|
HB2
|
B:GLN495
|
3.4
|
40.9
|
1.0
|
|
CD
|
B:GLN495
|
3.5
|
29.6
|
1.0
|
|
CG
|
B:GLN495
|
3.6
|
27.8
|
1.0
|
|
HH11
|
B:ARG111
|
3.6
|
54.6
|
1.0
|
|
NE2
|
B:GLN495
|
3.7
|
32.3
|
1.0
|
|
C23
|
B:83Q601
|
3.7
|
20.5
|
1.0
|
|
HD12
|
B:LEU254
|
3.8
|
37.1
|
1.0
|
|
C21
|
B:83Q601
|
3.8
|
17.6
|
1.0
|
|
OE1
|
B:GLN495
|
3.8
|
26.4
|
1.0
|
|
NH1
|
B:ARG111
|
3.8
|
35.4
|
1.0
|
|
HE21
|
B:GLN495
|
3.9
|
49.4
|
1.0
|
|
CG
|
B:GLN257
|
3.9
|
27.7
|
1.0
|
|
HB3
|
B:GLN257
|
3.9
|
34.5
|
1.0
|
|
CB
|
B:GLN495
|
3.9
|
29.2
|
1.0
|
|
HB2
|
B:GLN257
|
4.0
|
34.5
|
1.0
|
|
HE22
|
B:GLN495
|
4.0
|
49.4
|
1.0
|
|
HB3
|
B:GLN495
|
4.1
|
40.9
|
1.0
|
|
HH12
|
B:ARG111
|
4.1
|
54.6
|
1.0
|
|
CZ
|
B:ARG111
|
4.2
|
32.3
|
1.0
|
|
CB
|
B:GLN257
|
4.2
|
26.9
|
1.0
|
|
CD
|
B:ARG111
|
4.2
|
31.6
|
1.0
|
|
C22
|
B:83Q601
|
4.2
|
21.0
|
1.0
|
|
NE
|
B:ARG111
|
4.3
|
32.2
|
1.0
|
|
OE1
|
B:GLN257
|
4.4
|
28.8
|
1.0
|
|
H231
|
B:83Q601
|
4.5
|
25.4
|
1.0
|
|
HD13
|
B:LEU254
|
4.5
|
37.1
|
1.0
|
|
CD1
|
B:LEU254
|
4.5
|
26.4
|
1.0
|
|
HG3
|
B:GLN495
|
4.5
|
38.8
|
1.0
|
|
HG2
|
B:GLN257
|
4.5
|
35.0
|
1.0
|
|
H211
|
B:83Q601
|
4.5
|
21.9
|
1.0
|
|
HD3
|
B:ARG111
|
4.6
|
39.9
|
1.0
|
|
HA
|
B:LYS492
|
4.6
|
33.5
|
1.0
|
|
CD
|
B:GLN257
|
4.7
|
28.5
|
1.0
|
|
HE
|
B:ARG111
|
4.7
|
43.1
|
1.0
|
|
HD11
|
B:LEU254
|
4.8
|
37.1
|
1.0
|
|
HA
|
B:LEU254
|
4.8
|
29.3
|
1.0
|
|
C5
|
B:83Q601
|
4.9
|
25.3
|
1.0
|
|
NH2
|
B:ARG111
|
4.9
|
33.0
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 4 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:24.3
occ:1.00
|
CL2
|
B:83Q601
|
0.0
|
24.3
|
1.0
|
|
C24
|
B:83Q601
|
1.7
|
18.5
|
1.0
|
|
C23
|
B:83Q601
|
2.5
|
20.5
|
1.0
|
|
C2
|
B:83Q601
|
2.6
|
21.5
|
1.0
|
|
H231
|
B:83Q601
|
2.6
|
25.4
|
1.0
|
|
HG2
|
B:GLN495
|
2.8
|
38.8
|
1.0
|
|
CL1
|
B:83Q601
|
2.9
|
31.1
|
1.0
|
|
HA
|
B:LYS492
|
3.3
|
33.5
|
1.0
|
|
HB3
|
B:GLN495
|
3.4
|
40.9
|
1.0
|
|
HG2
|
B:LYS492
|
3.6
|
35.2
|
1.0
|
|
HZ2
|
B:LYS492
|
3.6
|
66.1
|
1.0
|
|
CG
|
B:GLN495
|
3.7
|
27.8
|
1.0
|
|
HG3
|
B:LYS492
|
3.7
|
35.2
|
1.0
|
|
C22
|
B:83Q601
|
3.8
|
21.0
|
1.0
|
|
C3
|
B:83Q601
|
3.9
|
11.5
|
1.0
|
|
CB
|
B:GLN495
|
3.9
|
29.2
|
1.0
|
|
HB2
|
B:GLN495
|
4.0
|
40.9
|
1.0
|
|
CG
|
B:LYS492
|
4.0
|
27.6
|
1.0
|
|
HH12
|
B:ARG111
|
4.1
|
54.6
|
1.0
|
|
CA
|
B:LYS492
|
4.2
|
26.4
|
1.0
|
|
HG3
|
B:GLN495
|
4.2
|
38.8
|
1.0
|
|
C21
|
B:83Q601
|
4.3
|
17.6
|
1.0
|
|
NH1
|
B:ARG111
|
4.4
|
35.4
|
1.0
|
|
NZ
|
B:LYS492
|
4.4
|
39.7
|
1.0
|
|
HZ1
|
B:LYS492
|
4.4
|
66.1
|
1.0
|
|
H221
|
B:83Q601
|
4.5
|
26.0
|
1.0
|
|
CD
|
B:GLN495
|
4.6
|
29.6
|
1.0
|
|
CB
|
B:LYS492
|
4.6
|
29.2
|
1.0
|
|
HE21
|
B:GLN495
|
4.6
|
49.4
|
1.0
|
|
HH11
|
B:ARG111
|
4.6
|
54.6
|
1.0
|
|
HB2
|
B:LYS492
|
4.7
|
41.6
|
1.0
|
|
HH22
|
B:ARG111
|
4.8
|
40.9
|
1.0
|
|
O
|
B:LYS492
|
4.8
|
25.2
|
1.0
|
|
CZ
|
B:ARG111
|
4.8
|
32.3
|
1.0
|
|
HZ3
|
B:LYS492
|
4.9
|
66.1
|
1.0
|
|
NE2
|
B:GLN495
|
4.9
|
32.3
|
1.0
|
|
NH2
|
B:ARG111
|
5.0
|
33.0
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 5 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:36.1
occ:1.00
|
CL1
|
C:83Q601
|
0.0
|
36.1
|
1.0
|
|
C2
|
C:83Q601
|
1.7
|
24.7
|
1.0
|
|
C24
|
C:83Q601
|
2.6
|
21.6
|
1.0
|
|
C3
|
C:83Q601
|
2.6
|
22.4
|
1.0
|
|
HG3
|
C:GLN257
|
2.8
|
28.4
|
1.0
|
|
CL2
|
C:83Q601
|
2.8
|
32.1
|
1.0
|
|
HD12
|
C:LEU254
|
3.1
|
39.5
|
1.0
|
|
S4
|
C:83Q601
|
3.1
|
16.6
|
1.0
|
|
HD2
|
C:ARG111
|
3.2
|
36.4
|
1.0
|
|
HG2
|
C:GLN495
|
3.3
|
32.1
|
1.0
|
|
HB2
|
C:GLN495
|
3.6
|
36.8
|
1.0
|
|
CG
|
C:GLN257
|
3.7
|
24.8
|
1.0
|
|
CD
|
C:GLN495
|
3.7
|
28.6
|
1.0
|
|
OE1
|
C:GLN495
|
3.7
|
28.2
|
1.0
|
|
HB2
|
C:GLN257
|
3.8
|
34.6
|
1.0
|
|
CD1
|
C:LEU254
|
3.8
|
28.7
|
1.0
|
|
HD11
|
C:LEU254
|
3.8
|
39.5
|
1.0
|
|
CG
|
C:GLN495
|
3.8
|
26.4
|
1.0
|
|
C23
|
C:83Q601
|
3.9
|
24.6
|
1.0
|
|
HB3
|
C:GLN257
|
3.9
|
34.6
|
1.0
|
|
C21
|
C:83Q601
|
3.9
|
25.7
|
1.0
|
|
CD
|
C:ARG111
|
4.0
|
26.5
|
1.0
|
|
CB
|
C:GLN257
|
4.0
|
26.0
|
1.0
|
|
HD13
|
C:LEU254
|
4.0
|
39.5
|
1.0
|
|
CB
|
C:GLN495
|
4.1
|
26.9
|
1.0
|
|
NE
|
C:ARG111
|
4.1
|
25.9
|
1.0
|
|
HB3
|
C:GLN495
|
4.2
|
36.8
|
1.0
|
|
NE2
|
C:GLN495
|
4.2
|
29.8
|
1.0
|
|
OE1
|
C:GLN257
|
4.3
|
28.0
|
1.0
|
|
CZ
|
C:ARG111
|
4.3
|
29.6
|
1.0
|
|
HG2
|
C:GLN257
|
4.3
|
28.4
|
1.0
|
|
C22
|
C:83Q601
|
4.4
|
19.4
|
1.0
|
|
HH11
|
C:ARG111
|
4.4
|
44.3
|
1.0
|
|
HE
|
C:ARG111
|
4.4
|
29.8
|
1.0
|
|
HD3
|
C:ARG111
|
4.5
|
36.4
|
1.0
|
|
CD
|
C:GLN257
|
4.5
|
27.0
|
1.0
|
|
NH1
|
C:ARG111
|
4.5
|
31.9
|
1.0
|
|
HA
|
C:LEU254
|
4.5
|
33.2
|
1.0
|
|
HE22
|
C:GLN495
|
4.5
|
43.1
|
1.0
|
|
HE21
|
C:GLN495
|
4.5
|
43.1
|
1.0
|
|
H231
|
C:83Q601
|
4.6
|
30.3
|
1.0
|
|
H211
|
C:83Q601
|
4.6
|
31.7
|
1.0
|
|
HA
|
C:LYS492
|
4.7
|
35.9
|
1.0
|
|
HG3
|
C:GLN495
|
4.8
|
32.1
|
1.0
|
|
C5
|
C:83Q601
|
4.9
|
28.9
|
1.0
|
|
HH12
|
C:ARG111
|
4.9
|
44.3
|
1.0
|
|
NH2
|
C:ARG111
|
4.9
|
29.4
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 6 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:32.1
occ:1.00
|
CL2
|
C:83Q601
|
0.0
|
32.1
|
1.0
|
|
C24
|
C:83Q601
|
1.6
|
21.6
|
1.0
|
|
C2
|
C:83Q601
|
2.5
|
24.7
|
1.0
|
|
C23
|
C:83Q601
|
2.5
|
24.6
|
1.0
|
|
H231
|
C:83Q601
|
2.7
|
30.3
|
1.0
|
|
CL1
|
C:83Q601
|
2.8
|
36.1
|
1.0
|
|
HG2
|
C:GLN495
|
2.9
|
32.1
|
1.0
|
|
HB3
|
C:GLN495
|
3.4
|
36.8
|
1.0
|
|
HA
|
C:LYS492
|
3.4
|
35.9
|
1.0
|
|
CG
|
C:GLN495
|
3.7
|
26.4
|
1.0
|
|
C3
|
C:83Q601
|
3.8
|
22.4
|
1.0
|
|
C22
|
C:83Q601
|
3.8
|
19.4
|
1.0
|
|
HG3
|
C:LYS492
|
3.8
|
39.5
|
1.0
|
|
CB
|
C:GLN495
|
3.9
|
26.9
|
1.0
|
|
HB2
|
C:GLN495
|
4.0
|
36.8
|
1.0
|
|
C21
|
C:83Q601
|
4.3
|
25.7
|
1.0
|
|
CA
|
C:LYS492
|
4.3
|
28.3
|
1.0
|
|
HG3
|
C:GLN495
|
4.4
|
32.1
|
1.0
|
|
HB2
|
C:LYS492
|
4.5
|
34.4
|
1.0
|
|
H221
|
C:83Q601
|
4.5
|
24.0
|
1.0
|
|
CD
|
C:GLN495
|
4.6
|
28.6
|
1.0
|
|
HH12
|
C:ARG111
|
4.6
|
44.3
|
1.0
|
|
CG
|
C:LYS492
|
4.7
|
29.8
|
1.0
|
|
NH1
|
C:ARG111
|
4.7
|
31.9
|
1.0
|
|
CB
|
C:LYS492
|
4.7
|
27.6
|
1.0
|
|
O
|
C:LYS492
|
4.8
|
25.9
|
1.0
|
|
CZ
|
C:ARG111
|
4.8
|
29.6
|
1.0
|
|
HH22
|
C:ARG111
|
4.8
|
36.9
|
1.0
|
|
NH2
|
C:ARG111
|
4.9
|
29.4
|
1.0
|
|
HH11
|
C:ARG111
|
4.9
|
44.3
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 7 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl601
b:30.4
occ:1.00
|
CL1
|
D:83Q601
|
0.0
|
30.4
|
1.0
|
|
C2
|
D:83Q601
|
1.6
|
25.1
|
1.0
|
|
C24
|
D:83Q601
|
2.5
|
19.1
|
1.0
|
|
C3
|
D:83Q601
|
2.6
|
19.1
|
1.0
|
|
CL2
|
D:83Q601
|
2.9
|
28.0
|
1.0
|
|
HG3
|
D:GLN257
|
3.0
|
36.5
|
1.0
|
|
HD2
|
D:ARG111
|
3.1
|
36.7
|
1.0
|
|
S4
|
D:83Q601
|
3.2
|
30.3
|
1.0
|
|
HG2
|
D:GLN495
|
3.3
|
33.7
|
1.0
|
|
HB2
|
D:GLN495
|
3.6
|
31.8
|
1.0
|
|
HD12
|
D:LEU254
|
3.6
|
37.9
|
1.0
|
|
CD
|
D:GLN495
|
3.6
|
29.2
|
1.0
|
|
C23
|
D:83Q601
|
3.8
|
22.5
|
1.0
|
|
CG
|
D:GLN495
|
3.8
|
26.6
|
1.0
|
|
C21
|
D:83Q601
|
3.8
|
22.1
|
1.0
|
|
OE1
|
D:GLN495
|
3.8
|
28.1
|
1.0
|
|
CG
|
D:GLN257
|
3.9
|
28.2
|
1.0
|
|
HB2
|
D:GLN257
|
3.9
|
31.5
|
1.0
|
|
CD
|
D:ARG111
|
3.9
|
28.9
|
1.0
|
|
HH11
|
D:ARG111
|
4.0
|
57.9
|
1.0
|
|
CB
|
D:GLN495
|
4.0
|
25.7
|
1.0
|
|
HB3
|
D:GLN495
|
4.0
|
31.8
|
1.0
|
|
HD13
|
D:LEU254
|
4.0
|
37.9
|
1.0
|
|
HB3
|
D:GLN257
|
4.1
|
31.5
|
1.0
|
|
NE2
|
D:GLN495
|
4.1
|
34.6
|
1.0
|
|
NE
|
D:ARG111
|
4.1
|
29.5
|
1.0
|
|
CD1
|
D:LEU254
|
4.2
|
28.5
|
1.0
|
|
CB
|
D:GLN257
|
4.2
|
25.6
|
1.0
|
|
NH1
|
D:ARG111
|
4.2
|
37.4
|
1.0
|
|
C22
|
D:83Q601
|
4.2
|
20.1
|
1.0
|
|
HD3
|
D:ARG111
|
4.3
|
36.7
|
1.0
|
|
CZ
|
D:ARG111
|
4.3
|
29.8
|
1.0
|
|
HE21
|
D:GLN495
|
4.3
|
49.9
|
1.0
|
|
HE22
|
D:GLN495
|
4.4
|
49.9
|
1.0
|
|
HD11
|
D:LEU254
|
4.4
|
37.9
|
1.0
|
|
OE1
|
D:GLN257
|
4.4
|
28.6
|
1.0
|
|
HE
|
D:ARG111
|
4.5
|
37.8
|
1.0
|
|
H231
|
D:83Q601
|
4.5
|
27.8
|
1.0
|
|
HG2
|
D:GLN257
|
4.5
|
36.5
|
1.0
|
|
H211
|
D:83Q601
|
4.5
|
27.4
|
1.0
|
|
HA
|
D:LEU254
|
4.6
|
31.4
|
1.0
|
|
CD
|
D:GLN257
|
4.6
|
30.6
|
1.0
|
|
HH12
|
D:ARG111
|
4.7
|
57.9
|
1.0
|
|
HG3
|
D:GLN495
|
4.7
|
33.7
|
1.0
|
|
HA
|
D:LYS492
|
4.7
|
36.3
|
1.0
|
|
C5
|
D:83Q601
|
4.9
|
21.9
|
1.0
|
|
O
|
D:PRO491
|
5.0
|
26.2
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 7vxg
Go back to
Chlorine Binding Sites List in 7vxg
Chlorine binding site 8 out
of 8 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Tk-453 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl601
b:28.0
occ:1.00
|
CL2
|
D:83Q601
|
0.0
|
28.0
|
1.0
|
|
C24
|
D:83Q601
|
1.7
|
19.1
|
1.0
|
|
C23
|
D:83Q601
|
2.6
|
22.5
|
1.0
|
|
C2
|
D:83Q601
|
2.6
|
25.1
|
1.0
|
|
HG2
|
D:GLN495
|
2.7
|
33.7
|
1.0
|
|
H231
|
D:83Q601
|
2.7
|
27.8
|
1.0
|
|
CL1
|
D:83Q601
|
2.9
|
30.4
|
1.0
|
|
HA
|
D:LYS492
|
3.3
|
36.3
|
1.0
|
|
HB3
|
D:GLN495
|
3.3
|
31.8
|
1.0
|
|
CG
|
D:GLN495
|
3.6
|
26.6
|
1.0
|
|
HG3
|
D:LYS492
|
3.7
|
37.4
|
1.0
|
|
C22
|
D:83Q601
|
3.8
|
20.1
|
1.0
|
|
HG2
|
D:LYS492
|
3.8
|
37.4
|
1.0
|
|
HZ3
|
D:LYS492
|
3.9
|
56.3
|
1.0
|
|
CB
|
D:GLN495
|
3.9
|
25.7
|
1.0
|
|
C3
|
D:83Q601
|
3.9
|
19.1
|
1.0
|
|
HB2
|
D:GLN495
|
4.1
|
31.8
|
1.0
|
|
HG3
|
D:GLN495
|
4.2
|
33.7
|
1.0
|
|
CG
|
D:LYS492
|
4.2
|
29.9
|
1.0
|
|
CA
|
D:LYS492
|
4.2
|
29.5
|
1.0
|
|
C21
|
D:83Q601
|
4.3
|
22.1
|
1.0
|
|
CD
|
D:GLN495
|
4.4
|
29.2
|
1.0
|
|
H221
|
D:83Q601
|
4.5
|
24.9
|
1.0
|
|
HH12
|
D:ARG111
|
4.6
|
57.9
|
1.0
|
|
NH1
|
D:ARG111
|
4.6
|
37.4
|
1.0
|
|
O
|
D:LYS492
|
4.7
|
25.0
|
1.0
|
|
HE21
|
D:GLN495
|
4.7
|
49.9
|
1.0
|
|
NZ
|
D:LYS492
|
4.7
|
38.7
|
1.0
|
|
CB
|
D:LYS492
|
4.7
|
26.9
|
1.0
|
|
HZ2
|
D:LYS492
|
4.7
|
56.3
|
1.0
|
|
HB2
|
D:LYS492
|
4.8
|
29.2
|
1.0
|
|
HH11
|
D:ARG111
|
4.8
|
57.9
|
1.0
|
|
NE2
|
D:GLN495
|
4.9
|
34.6
|
1.0
|
|
CZ
|
D:ARG111
|
4.9
|
29.8
|
1.0
|
|
C
|
D:LYS492
|
5.0
|
25.5
|
1.0
|
|
HH22
|
D:ARG111
|
5.0
|
39.2
|
1.0
|
|
O
|
D:PRO491
|
5.0
|
26.2
|
1.0
|
|
Reference:
M.Wang,
T.Li,
Z.Ouyang,
K.Tang,
Y.Zhu,
C.Song,
H.Sun,
B.Yu,
X.Ji,
Y.Sun.
SHP2 Allosteric Inhibitor Tk-453 Alleviates Psoriasis-Like Skin Inflammation in Mice Via Inhibition of Il-23/TH17 Axis. Iscience V. 25 04009 2022.
ISSN: ESSN 2589-0042
PubMed: 35310939
DOI: 10.1016/J.ISCI.2022.104009
Page generated: Tue Jul 30 05:30:45 2024
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