Fluorine in PDB 5qep: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B, PDB code: 5qep
was solved by
D.A.Keedy,
Z.B.Hill,
J.T.Biel,
E.Kang,
T.J.Rettenmaier,
J.Brandao-Neto,
F.Von Delft,
J.A.Wells,
J.S.Fraser,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
44.96 /
1.77
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.923,
89.923,
106.547,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
18.6 /
21.6
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
(pdb code 5qep). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B, PDB code: 5qep:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 5qep
Go back to
Fluorine Binding Sites List in 5qep
Fluorine binding site 1 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:36.6
occ:0.11
|
F16
|
A:JL7401
|
0.0
|
36.6
|
0.1
|
|
F17
|
A:JL7401
|
0.0
|
36.7
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
F17
|
A:JL7401
|
2.0
|
72.8
|
0.1
|
|
F18
|
A:JL7401
|
2.0
|
72.8
|
0.1
|
|
F16
|
A:JL7401
|
2.1
|
41.6
|
0.1
|
|
F18
|
A:JL7401
|
2.2
|
41.7
|
0.1
|
|
C12
|
A:JL7401
|
2.3
|
36.5
|
0.1
|
|
C12
|
A:JL7401
|
2.3
|
36.5
|
0.1
|
|
H111
|
A:JL7401
|
2.4
|
58.5
|
0.1
|
|
H111
|
A:JL7401
|
2.4
|
58.5
|
0.1
|
|
C11
|
A:JL7401
|
2.7
|
48.7
|
0.1
|
|
C11
|
A:JL7401
|
2.7
|
48.7
|
0.1
|
|
HA
|
A:GLU76
|
2.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
2.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
2.9
|
46.2
|
0.4
|
|
HA
|
A:GLU76
|
2.9
|
46.2
|
0.4
|
|
HB2
|
A:GLU76
|
3.0
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
3.0
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
3.1
|
44.8
|
0.1
|
|
HB2
|
A:GLU76
|
3.1
|
44.8
|
0.1
|
|
HB3
|
A:GLU75
|
3.2
|
63.6
|
0.1
|
|
HB3
|
A:GLU75
|
3.2
|
63.6
|
0.1
|
|
HG2
|
A:GLU75
|
3.3
|
55.3
|
0.4
|
|
HG2
|
A:GLU75
|
3.3
|
55.3
|
0.4
|
|
CA
|
A:GLU76
|
3.5
|
38.5
|
0.4
|
|
CA
|
A:GLU76
|
3.5
|
38.5
|
0.4
|
|
HG3
|
A:GLU76
|
3.5
|
52.0
|
0.4
|
|
HG3
|
A:GLU76
|
3.5
|
52.0
|
0.4
|
|
CA
|
A:GLU76
|
3.6
|
37.9
|
0.1
|
|
CA
|
A:GLU76
|
3.6
|
37.9
|
0.1
|
|
C13
|
A:JL7401
|
3.6
|
42.2
|
0.1
|
|
C13
|
A:JL7401
|
3.6
|
42.2
|
0.1
|
|
CB
|
A:GLU76
|
3.6
|
34.5
|
0.4
|
|
CB
|
A:GLU76
|
3.6
|
34.5
|
0.4
|
|
N
|
A:GLU76
|
3.7
|
33.9
|
0.1
|
|
N
|
A:GLU76
|
3.7
|
33.9
|
0.1
|
|
CB
|
A:GLU76
|
3.7
|
37.4
|
0.1
|
|
CB
|
A:GLU76
|
3.7
|
37.4
|
0.1
|
|
N
|
A:GLU76
|
3.7
|
34.6
|
0.4
|
|
N
|
A:GLU76
|
3.7
|
34.6
|
0.4
|
|
HG3
|
A:GLU76
|
3.9
|
48.8
|
0.1
|
|
HG3
|
A:GLU76
|
3.9
|
48.8
|
0.1
|
|
H
|
A:GLU76
|
3.9
|
40.7
|
0.1
|
|
H
|
A:GLU76
|
3.9
|
40.7
|
0.1
|
|
C10
|
A:JL7401
|
4.0
|
52.3
|
0.1
|
|
C10
|
A:JL7401
|
4.0
|
52.3
|
0.1
|
|
H131
|
A:JL7401
|
4.0
|
50.6
|
0.1
|
|
H131
|
A:JL7401
|
4.0
|
50.6
|
0.1
|
|
H
|
A:GLU76
|
4.0
|
41.6
|
0.4
|
|
H
|
A:GLU76
|
4.0
|
41.6
|
0.4
|
|
CG
|
A:GLU76
|
4.1
|
43.3
|
0.4
|
|
CG
|
A:GLU76
|
4.1
|
43.3
|
0.4
|
|
CB
|
A:GLU75
|
4.1
|
53.0
|
0.1
|
|
CB
|
A:GLU75
|
4.1
|
53.0
|
0.1
|
|
HB3
|
A:GLU75
|
4.2
|
49.9
|
0.4
|
|
HB3
|
A:GLU75
|
4.2
|
49.9
|
0.4
|
|
C
|
A:GLU75
|
4.2
|
30.8
|
0.1
|
|
C
|
A:GLU75
|
4.2
|
30.8
|
0.1
|
|
CG
|
A:GLU75
|
4.2
|
46.1
|
0.4
|
|
CG
|
A:GLU75
|
4.2
|
46.1
|
0.4
|
|
OE1
|
A:GLU75
|
4.2
|
60.9
|
0.1
|
|
OE1
|
A:GLU75
|
4.2
|
60.9
|
0.1
|
|
C
|
A:GLU75
|
4.3
|
27.8
|
0.4
|
|
C
|
A:GLU75
|
4.3
|
27.8
|
0.4
|
|
CG
|
A:GLU76
|
4.3
|
40.7
|
0.1
|
|
CG
|
A:GLU76
|
4.3
|
40.7
|
0.1
|
|
HB2
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB2
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB3
|
A:GLU76
|
4.4
|
41.4
|
0.4
|
|
HB3
|
A:GLU76
|
4.4
|
41.4
|
0.4
|
|
H101
|
A:JL7401
|
4.5
|
62.8
|
0.1
|
|
H101
|
A:JL7401
|
4.5
|
62.8
|
0.1
|
|
O
|
A:GLU75
|
4.5
|
36.1
|
0.1
|
|
O
|
A:GLU75
|
4.5
|
36.1
|
0.1
|
|
HB3
|
A:GLU76
|
4.5
|
44.8
|
0.1
|
|
HB3
|
A:GLU76
|
4.5
|
44.8
|
0.1
|
|
O
|
A:GLU75
|
4.5
|
36.0
|
0.4
|
|
O
|
A:GLU75
|
4.5
|
36.0
|
0.4
|
|
CB
|
A:GLU75
|
4.6
|
41.6
|
0.4
|
|
CB
|
A:GLU75
|
4.6
|
41.6
|
0.4
|
|
CD
|
A:GLU75
|
4.7
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.7
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.7
|
83.1
|
0.4
|
|
CD
|
A:GLU75
|
4.7
|
83.1
|
0.4
|
|
C14
|
A:JL7401
|
4.7
|
42.9
|
0.1
|
|
C14
|
A:JL7401
|
4.7
|
42.9
|
0.1
|
|
HG2
|
A:GLU76
|
4.8
|
52.0
|
0.4
|
|
HG2
|
A:GLU76
|
4.8
|
52.0
|
0.4
|
|
CA
|
A:GLU75
|
4.9
|
32.9
|
0.1
|
|
CA
|
A:GLU75
|
4.9
|
32.9
|
0.1
|
|
HG3
|
A:GLU75
|
4.9
|
55.3
|
0.4
|
|
HG3
|
A:GLU75
|
4.9
|
55.3
|
0.4
|
|
C09
|
A:JL7401
|
4.9
|
47.1
|
0.1
|
|
C09
|
A:JL7401
|
4.9
|
47.1
|
0.1
|
|
OE1
|
A:GLU75
|
4.9
|
66.5
|
0.4
|
|
OE1
|
A:GLU75
|
4.9
|
66.5
|
0.4
|
|
C
|
A:GLU76
|
4.9
|
38.0
|
0.4
|
|
C
|
A:GLU76
|
4.9
|
38.0
|
0.4
|
|
CG
|
A:GLU75
|
5.0
|
57.4
|
0.1
|
|
CG
|
A:GLU75
|
5.0
|
57.4
|
0.1
|
|
C
|
A:GLU76
|
5.0
|
38.0
|
0.1
|
|
C
|
A:GLU76
|
5.0
|
38.1
|
0.1
|
|
Fluorine binding site 2 out
of 6 in 5qep
Go back to
Fluorine Binding Sites List in 5qep
Fluorine binding site 2 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:41.6
occ:0.11
|
F16
|
A:JL7401
|
0.0
|
41.6
|
0.1
|
|
F18
|
A:JL7401
|
0.0
|
41.7
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
F17
|
A:JL7401
|
2.1
|
72.8
|
0.1
|
|
F18
|
A:JL7401
|
2.1
|
72.8
|
0.1
|
|
F17
|
A:JL7401
|
2.1
|
36.7
|
0.1
|
|
F16
|
A:JL7401
|
2.1
|
36.6
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
H131
|
A:JL7401
|
2.6
|
50.6
|
0.1
|
|
H131
|
A:JL7401
|
2.6
|
50.6
|
0.1
|
|
C13
|
A:JL7401
|
2.8
|
42.2
|
0.1
|
|
C13
|
A:JL7401
|
2.8
|
42.2
|
0.1
|
|
HB2
|
A:GLU76
|
3.3
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
3.3
|
41.4
|
0.4
|
|
HB3
|
A:GLU75
|
3.5
|
63.6
|
0.1
|
|
HB3
|
A:GLU75
|
3.5
|
63.6
|
0.1
|
|
OE1
|
A:GLU75
|
3.5
|
60.9
|
0.1
|
|
OE1
|
A:GLU75
|
3.5
|
60.9
|
0.1
|
|
HB2
|
A:GLU76
|
3.5
|
44.8
|
0.1
|
|
HB2
|
A:GLU76
|
3.5
|
44.8
|
0.1
|
|
C11
|
A:JL7401
|
3.5
|
48.7
|
0.1
|
|
C11
|
A:JL7401
|
3.5
|
48.7
|
0.1
|
|
H111
|
A:JL7401
|
3.9
|
58.5
|
0.1
|
|
H111
|
A:JL7401
|
3.9
|
58.5
|
0.1
|
|
HB3
|
A:GLU75
|
3.9
|
49.9
|
0.4
|
|
HB3
|
A:GLU75
|
3.9
|
49.9
|
0.4
|
|
HG2
|
A:GLU75
|
4.0
|
55.3
|
0.4
|
|
HG2
|
A:GLU75
|
4.0
|
55.3
|
0.4
|
|
HB2
|
A:GLU75
|
4.0
|
63.6
|
0.1
|
|
HB2
|
A:GLU75
|
4.0
|
63.6
|
0.1
|
|
H
|
A:GLU76
|
4.2
|
40.7
|
0.1
|
|
H
|
A:GLU76
|
4.2
|
40.7
|
0.1
|
|
CB
|
A:GLU75
|
4.2
|
53.0
|
0.1
|
|
CB
|
A:GLU75
|
4.2
|
53.0
|
0.1
|
|
H
|
A:GLU76
|
4.2
|
41.6
|
0.4
|
|
H
|
A:GLU76
|
4.2
|
41.6
|
0.4
|
|
C14
|
A:JL7401
|
4.2
|
42.9
|
0.1
|
|
C14
|
A:JL7401
|
4.2
|
42.9
|
0.1
|
|
CB
|
A:GLU76
|
4.2
|
34.5
|
0.4
|
|
CB
|
A:GLU76
|
4.2
|
34.5
|
0.4
|
|
OE1
|
A:GLU75
|
4.2
|
66.5
|
0.4
|
|
OE1
|
A:GLU75
|
4.2
|
66.5
|
0.4
|
|
HA
|
A:GLU76
|
4.3
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.3
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.4
|
46.2
|
0.4
|
|
HA
|
A:GLU76
|
4.4
|
46.2
|
0.4
|
|
CD
|
A:GLU75
|
4.4
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.4
|
73.2
|
0.1
|
|
CB
|
A:GLU76
|
4.4
|
37.4
|
0.1
|
|
CB
|
A:GLU76
|
4.4
|
37.4
|
0.1
|
|
N
|
A:GLU76
|
4.4
|
33.9
|
0.1
|
|
N
|
A:GLU76
|
4.4
|
33.9
|
0.1
|
|
N
|
A:GLU76
|
4.5
|
34.6
|
0.4
|
|
N
|
A:GLU76
|
4.5
|
34.6
|
0.4
|
|
CG
|
A:GLU75
|
4.6
|
46.1
|
0.4
|
|
CG
|
A:GLU75
|
4.6
|
46.1
|
0.4
|
|
O
|
A:HOH673
|
4.6
|
44.6
|
1.0
|
|
CD
|
A:GLU75
|
4.6
|
83.1
|
0.4
|
|
CD
|
A:GLU75
|
4.6
|
83.1
|
0.4
|
|
CA
|
A:GLU76
|
4.6
|
38.5
|
0.4
|
|
CA
|
A:GLU76
|
4.6
|
38.5
|
0.4
|
|
C10
|
A:JL7401
|
4.6
|
52.3
|
0.1
|
|
C10
|
A:JL7401
|
4.6
|
52.3
|
0.1
|
|
HG3
|
A:GLU76
|
4.7
|
52.0
|
0.4
|
|
HG3
|
A:GLU76
|
4.7
|
52.0
|
0.4
|
|
CA
|
A:GLU76
|
4.7
|
37.9
|
0.1
|
|
CA
|
A:GLU76
|
4.7
|
37.9
|
0.1
|
|
CB
|
A:GLU75
|
4.7
|
41.6
|
0.4
|
|
CB
|
A:GLU75
|
4.7
|
41.6
|
0.4
|
|
HB3
|
A:GLU76
|
4.8
|
41.4
|
0.4
|
|
HB3
|
A:GLU76
|
4.8
|
41.4
|
0.4
|
|
H141
|
A:JL7401
|
4.9
|
51.5
|
0.1
|
|
H141
|
A:JL7401
|
4.9
|
51.5
|
0.1
|
|
HB3
|
A:GLU76
|
4.9
|
44.8
|
0.1
|
|
HB3
|
A:GLU76
|
4.9
|
44.8
|
0.1
|
|
CG
|
A:GLU75
|
4.9
|
57.4
|
0.1
|
|
CG
|
A:GLU75
|
4.9
|
57.4
|
0.1
|
|
CG
|
A:GLU76
|
5.0
|
43.3
|
0.4
|
|
CG
|
A:GLU76
|
5.0
|
43.3
|
0.4
|
|
Fluorine binding site 3 out
of 6 in 5qep
Go back to
Fluorine Binding Sites List in 5qep
Fluorine binding site 3 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:72.8
occ:0.11
|
F17
|
A:JL7401
|
0.0
|
72.8
|
0.1
|
|
F18
|
A:JL7401
|
0.0
|
72.8
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
F17
|
A:JL7401
|
2.0
|
36.7
|
0.1
|
|
F16
|
A:JL7401
|
2.0
|
36.6
|
0.1
|
|
F16
|
A:JL7401
|
2.1
|
41.6
|
0.1
|
|
F18
|
A:JL7401
|
2.1
|
41.7
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
C11
|
A:JL7401
|
3.1
|
48.7
|
0.1
|
|
C11
|
A:JL7401
|
3.1
|
48.7
|
0.1
|
|
H111
|
A:JL7401
|
3.2
|
58.5
|
0.1
|
|
H111
|
A:JL7401
|
3.2
|
58.5
|
0.1
|
|
C13
|
A:JL7401
|
3.3
|
42.2
|
0.1
|
|
C13
|
A:JL7401
|
3.3
|
42.2
|
0.1
|
|
H131
|
A:JL7401
|
3.5
|
50.6
|
0.1
|
|
H131
|
A:JL7401
|
3.5
|
50.6
|
0.1
|
|
OE1
|
A:GLU75
|
4.1
|
60.9
|
0.1
|
|
OE1
|
A:GLU75
|
4.1
|
60.9
|
0.1
|
|
HG2
|
A:GLU75
|
4.3
|
55.3
|
0.4
|
|
HG2
|
A:GLU75
|
4.3
|
55.3
|
0.4
|
|
C10
|
A:JL7401
|
4.3
|
52.3
|
0.1
|
|
C10
|
A:JL7401
|
4.3
|
52.3
|
0.1
|
|
HB3
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB3
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB2
|
A:GLU76
|
4.5
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
4.5
|
41.4
|
0.4
|
|
C14
|
A:JL7401
|
4.5
|
42.9
|
0.1
|
|
C14
|
A:JL7401
|
4.5
|
42.9
|
0.1
|
|
HB2
|
A:GLU76
|
4.6
|
44.8
|
0.1
|
|
HB2
|
A:GLU76
|
4.6
|
44.8
|
0.1
|
|
HA
|
A:GLU76
|
4.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.8
|
46.2
|
0.4
|
|
HA
|
A:GLU76
|
4.8
|
46.2
|
0.4
|
|
CD
|
A:GLU75
|
4.9
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.9
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
5.0
|
83.1
|
0.4
|
|
CD
|
A:GLU75
|
5.0
|
83.1
|
0.4
|
|
OE1
|
A:GLU75
|
5.0
|
66.5
|
0.4
|
|
OE1
|
A:GLU75
|
5.0
|
66.5
|
0.4
|
|
HG3
|
A:GLU76
|
5.0
|
52.0
|
0.4
|
|
HG3
|
A:GLU76
|
5.0
|
52.0
|
0.4
|
|
H101
|
A:JL7401
|
5.0
|
62.8
|
0.1
|
|
H101
|
A:JL7401
|
5.0
|
62.8
|
0.1
|
|
Fluorine binding site 4 out
of 6 in 5qep
Go back to
Fluorine Binding Sites List in 5qep
Fluorine binding site 4 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:36.7
occ:0.11
|
F17
|
A:JL7401
|
0.0
|
36.7
|
0.1
|
|
F16
|
A:JL7401
|
0.0
|
36.6
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
F17
|
A:JL7401
|
2.0
|
72.8
|
0.1
|
|
F18
|
A:JL7401
|
2.0
|
72.8
|
0.1
|
|
F16
|
A:JL7401
|
2.1
|
41.6
|
0.1
|
|
F18
|
A:JL7401
|
2.1
|
41.7
|
0.1
|
|
C12
|
A:JL7401
|
2.3
|
36.5
|
0.1
|
|
C12
|
A:JL7401
|
2.3
|
36.5
|
0.1
|
|
H111
|
A:JL7401
|
2.4
|
58.5
|
0.1
|
|
H111
|
A:JL7401
|
2.4
|
58.5
|
0.1
|
|
C11
|
A:JL7401
|
2.7
|
48.7
|
0.1
|
|
C11
|
A:JL7401
|
2.7
|
48.7
|
0.1
|
|
HA
|
A:GLU76
|
2.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
2.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
2.9
|
46.2
|
0.4
|
|
HA
|
A:GLU76
|
2.9
|
46.2
|
0.4
|
|
HB2
|
A:GLU76
|
3.0
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
3.0
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
3.1
|
44.8
|
0.1
|
|
HB2
|
A:GLU76
|
3.1
|
44.8
|
0.1
|
|
HB3
|
A:GLU75
|
3.2
|
63.6
|
0.1
|
|
HB3
|
A:GLU75
|
3.2
|
63.6
|
0.1
|
|
HG2
|
A:GLU75
|
3.3
|
55.3
|
0.4
|
|
HG2
|
A:GLU75
|
3.3
|
55.3
|
0.4
|
|
CA
|
A:GLU76
|
3.5
|
38.5
|
0.4
|
|
CA
|
A:GLU76
|
3.5
|
38.5
|
0.4
|
|
HG3
|
A:GLU76
|
3.5
|
52.0
|
0.4
|
|
HG3
|
A:GLU76
|
3.5
|
52.0
|
0.4
|
|
CA
|
A:GLU76
|
3.6
|
37.9
|
0.1
|
|
CA
|
A:GLU76
|
3.6
|
37.9
|
0.1
|
|
C13
|
A:JL7401
|
3.6
|
42.2
|
0.1
|
|
C13
|
A:JL7401
|
3.6
|
42.2
|
0.1
|
|
CB
|
A:GLU76
|
3.6
|
34.5
|
0.4
|
|
CB
|
A:GLU76
|
3.6
|
34.5
|
0.4
|
|
N
|
A:GLU76
|
3.7
|
33.9
|
0.1
|
|
N
|
A:GLU76
|
3.7
|
33.9
|
0.1
|
|
CB
|
A:GLU76
|
3.7
|
37.4
|
0.1
|
|
CB
|
A:GLU76
|
3.7
|
37.4
|
0.1
|
|
N
|
A:GLU76
|
3.7
|
34.6
|
0.4
|
|
N
|
A:GLU76
|
3.7
|
34.6
|
0.4
|
|
HG3
|
A:GLU76
|
3.9
|
48.8
|
0.1
|
|
HG3
|
A:GLU76
|
3.9
|
48.8
|
0.1
|
|
H
|
A:GLU76
|
3.9
|
40.7
|
0.1
|
|
H
|
A:GLU76
|
3.9
|
40.7
|
0.1
|
|
C10
|
A:JL7401
|
4.0
|
52.3
|
0.1
|
|
C10
|
A:JL7401
|
4.0
|
52.3
|
0.1
|
|
H131
|
A:JL7401
|
4.0
|
50.6
|
0.1
|
|
H131
|
A:JL7401
|
4.0
|
50.6
|
0.1
|
|
H
|
A:GLU76
|
4.0
|
41.6
|
0.4
|
|
H
|
A:GLU76
|
4.0
|
41.6
|
0.4
|
|
CG
|
A:GLU76
|
4.1
|
43.3
|
0.4
|
|
CG
|
A:GLU76
|
4.1
|
43.3
|
0.4
|
|
CB
|
A:GLU75
|
4.1
|
53.0
|
0.1
|
|
CB
|
A:GLU75
|
4.1
|
53.0
|
0.1
|
|
HB3
|
A:GLU75
|
4.2
|
49.9
|
0.4
|
|
HB3
|
A:GLU75
|
4.2
|
49.9
|
0.4
|
|
C
|
A:GLU75
|
4.2
|
30.8
|
0.1
|
|
C
|
A:GLU75
|
4.2
|
30.8
|
0.1
|
|
CG
|
A:GLU75
|
4.2
|
46.1
|
0.4
|
|
CG
|
A:GLU75
|
4.2
|
46.1
|
0.4
|
|
OE1
|
A:GLU75
|
4.2
|
60.9
|
0.1
|
|
OE1
|
A:GLU75
|
4.2
|
60.9
|
0.1
|
|
C
|
A:GLU75
|
4.3
|
27.8
|
0.4
|
|
C
|
A:GLU75
|
4.3
|
27.8
|
0.4
|
|
CG
|
A:GLU76
|
4.4
|
40.7
|
0.1
|
|
CG
|
A:GLU76
|
4.4
|
40.7
|
0.1
|
|
HB2
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB2
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB3
|
A:GLU76
|
4.4
|
41.4
|
0.4
|
|
HB3
|
A:GLU76
|
4.4
|
41.4
|
0.4
|
|
H101
|
A:JL7401
|
4.5
|
62.8
|
0.1
|
|
H101
|
A:JL7401
|
4.5
|
62.8
|
0.1
|
|
O
|
A:GLU75
|
4.5
|
36.1
|
0.1
|
|
O
|
A:GLU75
|
4.5
|
36.1
|
0.1
|
|
HB3
|
A:GLU76
|
4.5
|
44.8
|
0.1
|
|
HB3
|
A:GLU76
|
4.5
|
44.8
|
0.1
|
|
O
|
A:GLU75
|
4.5
|
36.0
|
0.4
|
|
O
|
A:GLU75
|
4.5
|
36.0
|
0.4
|
|
CB
|
A:GLU75
|
4.6
|
41.6
|
0.4
|
|
CB
|
A:GLU75
|
4.6
|
41.6
|
0.4
|
|
CD
|
A:GLU75
|
4.7
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.7
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.7
|
83.1
|
0.4
|
|
CD
|
A:GLU75
|
4.7
|
83.1
|
0.4
|
|
C14
|
A:JL7401
|
4.7
|
42.9
|
0.1
|
|
C14
|
A:JL7401
|
4.7
|
42.9
|
0.1
|
|
HG2
|
A:GLU76
|
4.8
|
52.0
|
0.4
|
|
HG2
|
A:GLU76
|
4.8
|
52.0
|
0.4
|
|
CA
|
A:GLU75
|
4.9
|
32.9
|
0.1
|
|
CA
|
A:GLU75
|
4.9
|
32.9
|
0.1
|
|
HG3
|
A:GLU75
|
4.9
|
55.3
|
0.4
|
|
HG3
|
A:GLU75
|
4.9
|
55.3
|
0.4
|
|
OE1
|
A:GLU75
|
4.9
|
66.5
|
0.4
|
|
OE1
|
A:GLU75
|
4.9
|
66.5
|
0.4
|
|
C09
|
A:JL7401
|
4.9
|
47.1
|
0.1
|
|
C09
|
A:JL7401
|
4.9
|
47.1
|
0.1
|
|
C
|
A:GLU76
|
4.9
|
38.0
|
0.4
|
|
C
|
A:GLU76
|
4.9
|
38.0
|
0.4
|
|
CG
|
A:GLU75
|
5.0
|
57.4
|
0.1
|
|
CG
|
A:GLU75
|
5.0
|
57.4
|
0.1
|
|
C
|
A:GLU76
|
5.0
|
38.0
|
0.1
|
|
C
|
A:GLU76
|
5.0
|
38.1
|
0.1
|
|
Fluorine binding site 5 out
of 6 in 5qep
Go back to
Fluorine Binding Sites List in 5qep
Fluorine binding site 5 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:41.7
occ:0.11
|
F18
|
A:JL7401
|
0.0
|
41.7
|
0.1
|
|
F16
|
A:JL7401
|
0.0
|
41.6
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
C15
|
A:JL7401
|
1.4
|
40.5
|
0.1
|
|
F17
|
A:JL7401
|
2.1
|
72.8
|
0.1
|
|
F18
|
A:JL7401
|
2.1
|
72.8
|
0.1
|
|
F17
|
A:JL7401
|
2.1
|
36.7
|
0.1
|
|
F16
|
A:JL7401
|
2.2
|
36.6
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
H131
|
A:JL7401
|
2.6
|
50.6
|
0.1
|
|
H131
|
A:JL7401
|
2.6
|
50.6
|
0.1
|
|
C13
|
A:JL7401
|
2.9
|
42.2
|
0.1
|
|
C13
|
A:JL7401
|
2.9
|
42.2
|
0.1
|
|
HB2
|
A:GLU76
|
3.3
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
3.3
|
41.4
|
0.4
|
|
HB3
|
A:GLU75
|
3.5
|
63.6
|
0.1
|
|
HB3
|
A:GLU75
|
3.5
|
63.6
|
0.1
|
|
OE1
|
A:GLU75
|
3.5
|
60.9
|
0.1
|
|
OE1
|
A:GLU75
|
3.5
|
60.9
|
0.1
|
|
HB2
|
A:GLU76
|
3.5
|
44.8
|
0.1
|
|
HB2
|
A:GLU76
|
3.5
|
44.8
|
0.1
|
|
C11
|
A:JL7401
|
3.6
|
48.7
|
0.1
|
|
C11
|
A:JL7401
|
3.6
|
48.7
|
0.1
|
|
HB3
|
A:GLU75
|
3.9
|
49.9
|
0.4
|
|
HB3
|
A:GLU75
|
3.9
|
49.9
|
0.4
|
|
H111
|
A:JL7401
|
3.9
|
58.5
|
0.1
|
|
H111
|
A:JL7401
|
3.9
|
58.5
|
0.1
|
|
HG2
|
A:GLU75
|
4.0
|
55.3
|
0.4
|
|
HG2
|
A:GLU75
|
4.0
|
55.3
|
0.4
|
|
HB2
|
A:GLU75
|
4.0
|
63.6
|
0.1
|
|
HB2
|
A:GLU75
|
4.0
|
63.6
|
0.1
|
|
CB
|
A:GLU75
|
4.2
|
53.0
|
0.1
|
|
CB
|
A:GLU75
|
4.2
|
53.0
|
0.1
|
|
H
|
A:GLU76
|
4.2
|
40.7
|
0.1
|
|
H
|
A:GLU76
|
4.2
|
40.7
|
0.1
|
|
H
|
A:GLU76
|
4.2
|
41.6
|
0.4
|
|
H
|
A:GLU76
|
4.2
|
41.6
|
0.4
|
|
CB
|
A:GLU76
|
4.2
|
34.5
|
0.4
|
|
CB
|
A:GLU76
|
4.2
|
34.5
|
0.4
|
|
C14
|
A:JL7401
|
4.2
|
42.9
|
0.1
|
|
OE1
|
A:GLU75
|
4.2
|
66.5
|
0.4
|
|
OE1
|
A:GLU75
|
4.2
|
66.5
|
0.4
|
|
C14
|
A:JL7401
|
4.2
|
42.9
|
0.1
|
|
HA
|
A:GLU76
|
4.3
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.3
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.4
|
46.2
|
0.4
|
|
HA
|
A:GLU76
|
4.4
|
46.2
|
0.4
|
|
CD
|
A:GLU75
|
4.4
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.4
|
73.2
|
0.1
|
|
CB
|
A:GLU76
|
4.4
|
37.4
|
0.1
|
|
CB
|
A:GLU76
|
4.4
|
37.4
|
0.1
|
|
N
|
A:GLU76
|
4.4
|
33.9
|
0.1
|
|
N
|
A:GLU76
|
4.4
|
33.9
|
0.1
|
|
N
|
A:GLU76
|
4.4
|
34.6
|
0.4
|
|
N
|
A:GLU76
|
4.4
|
34.6
|
0.4
|
|
CG
|
A:GLU75
|
4.6
|
46.1
|
0.4
|
|
CG
|
A:GLU75
|
4.6
|
46.1
|
0.4
|
|
CD
|
A:GLU75
|
4.6
|
83.1
|
0.4
|
|
CD
|
A:GLU75
|
4.6
|
83.1
|
0.4
|
|
O
|
A:HOH673
|
4.6
|
44.6
|
1.0
|
|
CA
|
A:GLU76
|
4.6
|
38.5
|
0.4
|
|
CA
|
A:GLU76
|
4.6
|
38.5
|
0.4
|
|
C10
|
A:JL7401
|
4.6
|
52.3
|
0.1
|
|
C10
|
A:JL7401
|
4.6
|
52.3
|
0.1
|
|
HG3
|
A:GLU76
|
4.7
|
52.0
|
0.4
|
|
HG3
|
A:GLU76
|
4.7
|
52.0
|
0.4
|
|
CA
|
A:GLU76
|
4.7
|
37.9
|
0.1
|
|
CA
|
A:GLU76
|
4.7
|
37.9
|
0.1
|
|
CB
|
A:GLU75
|
4.7
|
41.6
|
0.4
|
|
CB
|
A:GLU75
|
4.7
|
41.6
|
0.4
|
|
HB3
|
A:GLU76
|
4.8
|
41.4
|
0.4
|
|
HB3
|
A:GLU76
|
4.8
|
41.4
|
0.4
|
|
CG
|
A:GLU75
|
4.9
|
57.4
|
0.1
|
|
CG
|
A:GLU75
|
4.9
|
57.4
|
0.1
|
|
H141
|
A:JL7401
|
4.9
|
51.5
|
0.1
|
|
H141
|
A:JL7401
|
4.9
|
51.5
|
0.1
|
|
HB3
|
A:GLU76
|
4.9
|
44.8
|
0.1
|
|
HB3
|
A:GLU76
|
4.9
|
44.8
|
0.1
|
|
CG
|
A:GLU76
|
5.0
|
43.3
|
0.4
|
|
CG
|
A:GLU76
|
5.0
|
43.3
|
0.4
|
|
Fluorine binding site 6 out
of 6 in 5qep
Go back to
Fluorine Binding Sites List in 5qep
Fluorine binding site 6 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000692B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:72.8
occ:0.11
|
F18
|
A:JL7401
|
0.0
|
72.8
|
0.1
|
|
F17
|
A:JL7401
|
0.0
|
72.8
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
C15
|
A:JL7401
|
1.3
|
40.5
|
0.1
|
|
F17
|
A:JL7401
|
2.0
|
36.7
|
0.1
|
|
F16
|
A:JL7401
|
2.0
|
36.6
|
0.1
|
|
F16
|
A:JL7401
|
2.1
|
41.6
|
0.1
|
|
F18
|
A:JL7401
|
2.1
|
41.7
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
C12
|
A:JL7401
|
2.4
|
36.5
|
0.1
|
|
C11
|
A:JL7401
|
3.1
|
48.7
|
0.1
|
|
C11
|
A:JL7401
|
3.1
|
48.7
|
0.1
|
|
H111
|
A:JL7401
|
3.2
|
58.5
|
0.1
|
|
H111
|
A:JL7401
|
3.2
|
58.5
|
0.1
|
|
C13
|
A:JL7401
|
3.3
|
42.2
|
0.1
|
|
C13
|
A:JL7401
|
3.3
|
42.2
|
0.1
|
|
H131
|
A:JL7401
|
3.5
|
50.6
|
0.1
|
|
H131
|
A:JL7401
|
3.5
|
50.6
|
0.1
|
|
OE1
|
A:GLU75
|
4.1
|
60.9
|
0.1
|
|
OE1
|
A:GLU75
|
4.1
|
60.9
|
0.1
|
|
HG2
|
A:GLU75
|
4.3
|
55.3
|
0.4
|
|
HG2
|
A:GLU75
|
4.3
|
55.3
|
0.4
|
|
C10
|
A:JL7401
|
4.3
|
52.3
|
0.1
|
|
C10
|
A:JL7401
|
4.3
|
52.3
|
0.1
|
|
HB3
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB3
|
A:GLU75
|
4.4
|
63.6
|
0.1
|
|
HB2
|
A:GLU76
|
4.5
|
41.4
|
0.4
|
|
HB2
|
A:GLU76
|
4.5
|
41.4
|
0.4
|
|
C14
|
A:JL7401
|
4.6
|
42.9
|
0.1
|
|
C14
|
A:JL7401
|
4.6
|
42.9
|
0.1
|
|
HB2
|
A:GLU76
|
4.6
|
44.8
|
0.1
|
|
HB2
|
A:GLU76
|
4.6
|
44.8
|
0.1
|
|
HA
|
A:GLU76
|
4.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.8
|
45.4
|
0.1
|
|
HA
|
A:GLU76
|
4.9
|
46.2
|
0.4
|
|
HA
|
A:GLU76
|
4.9
|
46.2
|
0.4
|
|
CD
|
A:GLU75
|
4.9
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
4.9
|
73.2
|
0.1
|
|
CD
|
A:GLU75
|
5.0
|
83.1
|
0.4
|
|
CD
|
A:GLU75
|
5.0
|
83.1
|
0.4
|
|
OE1
|
A:GLU75
|
5.0
|
66.5
|
0.4
|
|
OE1
|
A:GLU75
|
5.0
|
66.5
|
0.4
|
|
HG3
|
A:GLU76
|
5.0
|
52.0
|
0.4
|
|
HG3
|
A:GLU76
|
5.0
|
52.0
|
0.4
|
|
Reference:
D.A.Keedy,
Z.B.Hill,
J.T.Biel,
E.Kang,
T.J.Rettenmaier,
J.Brandao-Neto,
N.M.Pearce,
F.Von Delft,
J.A.Wells,
J.S.Fraser.
An Expanded Allosteric Network in PTP1B By Multitemperature Crystallography, Fragment Screening, and Covalent Tethering. Elife V. 7 2018.
ISSN: ESSN 2050-084X
PubMed: 29877794
DOI: 10.7554/ELIFE.36307
Page generated: Thu Aug 1 13:07:37 2024
|
