Chlorine in PDB 9iju: Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region
Enzymatic activity of Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region
All present enzymatic activity of Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region:
3.4.19.12;
Protein crystallography data
The structure of Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region, PDB code: 9iju
was solved by
L.Shi,
Z.Xu,
X.Chen,
B.Xiong,
N.Zhang,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.58 /
2.46
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
100.64,
84.86,
106.78,
90,
90.21,
90
|
R / Rfree (%)
|
21.8 /
27
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region
(pdb code 9iju). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region, PDB code: 9iju:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 9iju
Go back to
Chlorine Binding Sites List in 9iju
Chlorine binding site 1 out
of 4 in the Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:63.4
occ:1.00
|
CL19
|
C:SRE601
|
0.0
|
63.4
|
1.0
|
C16
|
C:SRE601
|
1.7
|
59.5
|
1.0
|
C17
|
C:SRE601
|
2.7
|
62.4
|
1.0
|
C15
|
C:SRE601
|
2.7
|
61.6
|
1.0
|
CL20
|
C:SRE601
|
3.1
|
71.9
|
1.0
|
CG
|
C:GLU298
|
3.5
|
54.1
|
1.0
|
N
|
C:LEU299
|
3.7
|
55.4
|
1.0
|
CB
|
C:GLU298
|
3.9
|
57.9
|
1.0
|
CA
|
C:LEU299
|
3.9
|
56.5
|
1.0
|
CD
|
C:GLU298
|
3.9
|
54.3
|
1.0
|
O
|
C:ASP295
|
4.0
|
52.0
|
1.0
|
C
|
C:GLU298
|
4.0
|
50.2
|
1.0
|
C18
|
C:SRE601
|
4.0
|
61.8
|
1.0
|
C14
|
C:SRE601
|
4.0
|
60.4
|
1.0
|
CB
|
C:HIS294
|
4.0
|
61.1
|
1.0
|
CG
|
C:HIS294
|
4.0
|
67.1
|
1.0
|
CB
|
C:LEU299
|
4.1
|
55.4
|
1.0
|
OE2
|
C:GLU298
|
4.1
|
58.7
|
1.0
|
CD2
|
C:HIS294
|
4.2
|
63.5
|
1.0
|
O
|
C:GLU298
|
4.4
|
50.7
|
1.0
|
C13
|
C:SRE601
|
4.5
|
67.3
|
1.0
|
CA
|
C:GLU298
|
4.6
|
52.9
|
1.0
|
OE1
|
C:GLU298
|
4.6
|
57.7
|
1.0
|
N
|
C:ASP295
|
4.7
|
62.7
|
1.0
|
ND1
|
C:HIS294
|
4.7
|
67.0
|
1.0
|
CD1
|
C:LEU299
|
4.8
|
53.8
|
1.0
|
NE2
|
C:HIS294
|
4.9
|
66.1
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 9iju
Go back to
Chlorine Binding Sites List in 9iju
Chlorine binding site 2 out
of 4 in the Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl601
b:71.9
occ:1.00
|
CL20
|
C:SRE601
|
0.0
|
71.9
|
1.0
|
C15
|
C:SRE601
|
1.7
|
61.6
|
1.0
|
C14
|
C:SRE601
|
2.7
|
60.4
|
1.0
|
C16
|
C:SRE601
|
2.7
|
59.5
|
1.0
|
CE2
|
C:TYR224
|
3.0
|
60.6
|
1.0
|
CL19
|
C:SRE601
|
3.1
|
63.4
|
1.0
|
CH2
|
C:TRP285
|
3.3
|
66.8
|
1.0
|
OH
|
C:TYR224
|
3.4
|
66.6
|
1.0
|
ND1
|
C:HIS294
|
3.5
|
67.0
|
1.0
|
CZ
|
C:TYR224
|
3.6
|
68.6
|
1.0
|
CG
|
C:HIS294
|
3.8
|
67.1
|
1.0
|
CZ2
|
C:TRP285
|
3.8
|
72.3
|
1.0
|
CD1
|
C:LEU299
|
3.9
|
53.8
|
1.0
|
CB
|
C:HIS294
|
4.0
|
61.1
|
1.0
|
CD2
|
C:TYR224
|
4.0
|
61.2
|
1.0
|
C13
|
C:SRE601
|
4.0
|
67.3
|
1.0
|
C17
|
C:SRE601
|
4.0
|
62.4
|
1.0
|
CE1
|
C:HIS294
|
4.2
|
70.7
|
1.0
|
CZ3
|
C:TRP285
|
4.4
|
68.4
|
1.0
|
C18
|
C:SRE601
|
4.5
|
61.8
|
1.0
|
CB
|
C:LEU299
|
4.5
|
55.4
|
1.0
|
CD2
|
C:HIS294
|
4.6
|
63.5
|
1.0
|
CG
|
C:LEU299
|
4.6
|
54.2
|
1.0
|
NE2
|
C:HIS294
|
4.8
|
66.1
|
1.0
|
CD2
|
C:LEU299
|
4.8
|
54.6
|
1.0
|
CE1
|
C:TYR224
|
4.8
|
64.4
|
1.0
|
CE2
|
C:PHE283
|
4.9
|
65.4
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 9iju
Go back to
Chlorine Binding Sites List in 9iju
Chlorine binding site 3 out
of 4 in the Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl601
b:79.3
occ:1.00
|
CL19
|
G:SRE601
|
0.0
|
79.3
|
1.0
|
C16
|
G:SRE601
|
1.7
|
65.8
|
1.0
|
C15
|
G:SRE601
|
2.7
|
71.4
|
1.0
|
C17
|
G:SRE601
|
2.7
|
59.2
|
1.0
|
CL20
|
G:SRE601
|
3.1
|
90.2
|
1.0
|
CG
|
G:GLU298
|
3.4
|
61.2
|
1.0
|
CD
|
G:GLU298
|
3.6
|
57.9
|
1.0
|
N
|
G:LEU299
|
3.7
|
64.1
|
1.0
|
CB
|
G:GLU298
|
3.8
|
61.1
|
1.0
|
CA
|
G:LEU299
|
3.9
|
63.3
|
1.0
|
C
|
G:GLU298
|
3.9
|
65.9
|
1.0
|
OE2
|
G:GLU298
|
3.9
|
53.4
|
1.0
|
C14
|
G:SRE601
|
4.0
|
71.9
|
1.0
|
C18
|
G:SRE601
|
4.0
|
69.7
|
1.0
|
OE1
|
G:GLU298
|
4.2
|
62.7
|
1.0
|
CB
|
G:LEU299
|
4.3
|
64.5
|
1.0
|
O
|
G:GLU298
|
4.3
|
63.8
|
1.0
|
O
|
G:ASP295
|
4.5
|
61.8
|
1.0
|
CA
|
G:GLU298
|
4.5
|
67.1
|
1.0
|
C13
|
G:SRE601
|
4.5
|
68.8
|
1.0
|
CD2
|
G:HIS294
|
4.5
|
59.0
|
1.0
|
CG
|
G:HIS294
|
4.6
|
62.0
|
1.0
|
CD1
|
G:LEU299
|
4.7
|
62.4
|
1.0
|
CB
|
G:HIS294
|
4.8
|
64.7
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 9iju
Go back to
Chlorine Binding Sites List in 9iju
Chlorine binding site 4 out
of 4 in the Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Sertraline Enhances the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl601
b:90.2
occ:1.00
|
CL20
|
G:SRE601
|
0.0
|
90.2
|
1.0
|
C15
|
G:SRE601
|
1.7
|
71.4
|
1.0
|
C16
|
G:SRE601
|
2.7
|
65.8
|
1.0
|
C14
|
G:SRE601
|
2.7
|
71.9
|
1.0
|
CL19
|
G:SRE601
|
3.1
|
79.3
|
1.0
|
ND1
|
G:HIS294
|
3.4
|
62.5
|
1.0
|
CE1
|
G:TYR224
|
3.4
|
70.2
|
1.0
|
CH2
|
G:TRP285
|
3.5
|
67.4
|
1.0
|
OH
|
G:TYR224
|
3.6
|
74.4
|
1.0
|
CG
|
G:HIS294
|
3.6
|
62.0
|
1.0
|
CZ
|
G:TYR224
|
3.8
|
70.6
|
1.0
|
CE1
|
G:HIS294
|
3.9
|
57.8
|
1.0
|
CZ2
|
G:TRP285
|
3.9
|
71.3
|
1.0
|
CB
|
G:HIS294
|
3.9
|
64.7
|
1.0
|
C17
|
G:SRE601
|
4.0
|
59.2
|
1.0
|
C13
|
G:SRE601
|
4.0
|
68.8
|
1.0
|
CD1
|
G:LEU299
|
4.0
|
62.4
|
1.0
|
CD2
|
G:HIS294
|
4.2
|
59.0
|
1.0
|
NE2
|
G:HIS294
|
4.3
|
60.0
|
1.0
|
CD1
|
G:TYR224
|
4.3
|
66.8
|
1.0
|
CB
|
G:LEU299
|
4.5
|
64.5
|
1.0
|
C18
|
G:SRE601
|
4.5
|
69.7
|
1.0
|
CG
|
G:LEU299
|
4.6
|
63.9
|
1.0
|
CZ3
|
G:TRP285
|
4.6
|
72.9
|
1.0
|
CD2
|
G:LEU299
|
4.7
|
72.2
|
1.0
|
CE2
|
G:TYR224
|
4.9
|
67.5
|
1.0
|
|
Reference:
L.Shi,
Z.Xu,
X.Chen,
Q.Meng,
H.Zhou,
B.Xiong,
N.Zhang.
Sertraline and Astemizole Enhance the Deubiquitinase Activity of USP7 By Binding to Its Switching Loop Region. J.Med.Chem. 2025.
ISSN: ISSN 0022-2623
PubMed: 39999290
DOI: 10.1021/ACS.JMEDCHEM.5C00032
Page generated: Sun Jul 13 17:04:28 2025
|