Fluorine in PDB 5qff: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A, PDB code: 5qff
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)
|
62.84 /
1.70
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.831,
89.831,
106.600,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
18.9 /
21.4
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A
(pdb code 5qff). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A, PDB code: 5qff:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 5qff
Go back to
Fluorine Binding Sites List in 5qff
Fluorine binding site 1 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A
 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_FMOOA000515A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:48.4
occ:0.09
|
F13
|
A:JMY401
|
0.0
|
48.4
|
0.1
|
|
F13
|
A:JMY401
|
0.0
|
48.4
|
0.1
|
|
C12
|
A:JMY401
|
1.4
|
32.3
|
0.1
|
|
C12
|
A:JMY401
|
1.4
|
32.3
|
0.1
|
|
C14
|
A:JMY401
|
2.3
|
31.7
|
0.1
|
|
C14
|
A:JMY401
|
2.3
|
31.7
|
0.1
|
|
C11
|
A:JMY401
|
2.4
|
36.0
|
0.1
|
|
C11
|
A:JMY401
|
2.4
|
36.0
|
0.1
|
|
H141
|
A:JMY401
|
2.6
|
38.1
|
0.1
|
|
H141
|
A:JMY401
|
2.6
|
38.1
|
0.1
|
|
HG3
|
A:GLU276
|
2.7
|
46.3
|
0.4
|
|
O10
|
A:JMY401
|
3.0
|
42.3
|
0.1
|
|
O10
|
A:JMY401
|
3.0
|
42.3
|
0.1
|
|
HG2
|
A:GLU276
|
3.2
|
46.3
|
0.4
|
|
CG
|
A:GLU276
|
3.3
|
38.5
|
0.4
|
|
OE2
|
A:GLU276
|
3.5
|
58.1
|
0.4
|
|
C15
|
A:JMY401
|
3.6
|
37.5
|
0.1
|
|
C15
|
A:JMY401
|
3.6
|
37.5
|
0.1
|
|
C17
|
A:JMY401
|
3.6
|
34.9
|
0.1
|
|
C17
|
A:JMY401
|
3.6
|
34.9
|
0.1
|
|
HB3
|
A:GLU276
|
3.7
|
44.2
|
0.4
|
|
HB3
|
A:GLU276
|
3.8
|
43.6
|
0.1
|
|
HB3
|
A:GLU276
|
3.8
|
43.6
|
0.1
|
|
HB2
|
A:PHE280
|
3.8
|
60.9
|
0.1
|
|
HB2
|
A:PHE280
|
3.8
|
60.9
|
0.1
|
|
CD
|
A:GLU276
|
3.9
|
45.7
|
0.4
|
|
HA
|
A:ALA189
|
3.9
|
37.4
|
0.4
|
|
HA
|
A:ALA189
|
3.9
|
37.4
|
0.4
|
|
HB2
|
A:PHE280
|
3.9
|
69.1
|
0.4
|
|
HB2
|
A:PHE280
|
3.9
|
69.1
|
0.4
|
|
HD11
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
HD11
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
HA
|
A:ALA189
|
4.0
|
36.7
|
0.1
|
|
HA
|
A:ALA189
|
4.0
|
36.7
|
0.1
|
|
HD13
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
HD13
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
C16
|
A:JMY401
|
4.1
|
44.0
|
0.1
|
|
C16
|
A:JMY401
|
4.1
|
44.0
|
0.1
|
|
HD13
|
A:LEU192
|
4.1
|
36.4
|
0.1
|
|
HD13
|
A:LEU192
|
4.1
|
36.4
|
0.1
|
|
HD11
|
A:LEU192
|
4.3
|
36.4
|
0.1
|
|
HD11
|
A:LEU192
|
4.3
|
36.4
|
0.1
|
|
HB1
|
A:ALA189
|
4.3
|
40.3
|
0.4
|
|
HB1
|
A:ALA189
|
4.3
|
40.3
|
0.4
|
|
C09
|
A:JMY401
|
4.3
|
38.9
|
0.1
|
|
C09
|
A:JMY401
|
4.3
|
38.9
|
0.1
|
|
O
|
A:GLU276
|
4.4
|
37.5
|
0.4
|
|
HD1
|
A:PHE280
|
4.4
|
71.5
|
0.4
|
|
HD1
|
A:PHE280
|
4.4
|
71.5
|
0.4
|
|
HB2
|
A:ALA189
|
4.4
|
40.3
|
0.4
|
|
HB2
|
A:ALA189
|
4.4
|
40.3
|
0.4
|
|
CD1
|
A:LEU192
|
4.5
|
31.4
|
0.4
|
|
CD1
|
A:LEU192
|
4.5
|
31.4
|
0.4
|
|
O
|
A:GLU276
|
4.5
|
37.5
|
0.4
|
|
H151
|
A:JMY401
|
4.5
|
45.0
|
0.1
|
|
H151
|
A:JMY401
|
4.5
|
45.0
|
0.1
|
|
HB1
|
A:ALA189
|
4.5
|
42.1
|
0.1
|
|
HB1
|
A:ALA189
|
4.5
|
42.1
|
0.1
|
|
HD1
|
A:PHE280
|
4.5
|
59.6
|
0.1
|
|
HD1
|
A:PHE280
|
4.5
|
59.6
|
0.1
|
|
O
|
A:GLU276
|
4.6
|
39.5
|
0.1
|
|
O
|
A:GLU276
|
4.6
|
39.5
|
0.1
|
|
CB
|
A:GLU276
|
4.6
|
36.9
|
0.4
|
|
CB
|
A:PHE280
|
4.6
|
50.8
|
0.1
|
|
CB
|
A:PHE280
|
4.6
|
50.8
|
0.1
|
|
CB
|
A:GLU276
|
4.6
|
36.8
|
0.4
|
|
CD1
|
A:LEU192
|
4.6
|
30.3
|
0.1
|
|
CD1
|
A:LEU192
|
4.6
|
30.3
|
0.1
|
|
HB3
|
A:GLU276
|
4.7
|
44.3
|
0.4
|
|
HB2
|
A:ALA189
|
4.7
|
42.1
|
0.1
|
|
HB2
|
A:ALA189
|
4.7
|
42.1
|
0.1
|
|
CD1
|
A:PHE280
|
4.7
|
59.6
|
0.4
|
|
CD1
|
A:PHE280
|
4.7
|
59.6
|
0.4
|
|
CB
|
A:ALA189
|
4.7
|
33.6
|
0.4
|
|
CB
|
A:ALA189
|
4.7
|
33.6
|
0.4
|
|
H061
|
A:JMY401
|
4.7
|
37.3
|
0.1
|
|
H061
|
A:JMY401
|
4.7
|
37.3
|
0.1
|
|
CD1
|
A:PHE280
|
4.7
|
49.7
|
0.1
|
|
CD1
|
A:PHE280
|
4.7
|
49.7
|
0.1
|
|
CB
|
A:GLU276
|
4.7
|
36.3
|
0.1
|
|
CB
|
A:GLU276
|
4.7
|
36.3
|
0.1
|
|
C18
|
A:JMY401
|
4.7
|
31.5
|
0.1
|
|
C18
|
A:JMY401
|
4.7
|
31.5
|
0.1
|
|
HB3
|
A:PHE280
|
4.8
|
60.9
|
0.1
|
|
HB3
|
A:PHE280
|
4.8
|
60.9
|
0.1
|
|
CG
|
A:PHE280
|
4.8
|
51.9
|
0.1
|
|
CG
|
A:PHE280
|
4.8
|
51.9
|
0.1
|
|
CA
|
A:ALA189
|
4.8
|
31.2
|
0.4
|
|
CA
|
A:ALA189
|
4.8
|
31.2
|
0.4
|
|
CB
|
A:PHE280
|
4.8
|
57.6
|
0.4
|
|
CB
|
A:PHE280
|
4.8
|
57.6
|
0.4
|
|
HB2
|
A:GLU276
|
4.8
|
44.2
|
0.4
|
|
HB2
|
A:LEU192
|
4.8
|
30.1
|
0.4
|
|
HB2
|
A:LEU192
|
4.8
|
30.1
|
0.4
|
|
C
|
A:GLU276
|
4.9
|
38.8
|
0.4
|
|
HB2
|
A:LEU192
|
4.9
|
31.0
|
0.1
|
|
HB2
|
A:LEU192
|
4.9
|
31.0
|
0.1
|
|
CG
|
A:PHE280
|
4.9
|
53.6
|
0.4
|
|
CG
|
A:PHE280
|
4.9
|
53.6
|
0.4
|
|
CB
|
A:ALA189
|
4.9
|
35.1
|
0.1
|
|
CB
|
A:ALA189
|
4.9
|
35.1
|
0.1
|
|
CA
|
A:ALA189
|
4.9
|
30.6
|
0.1
|
|
CA
|
A:ALA189
|
4.9
|
30.6
|
0.1
|
|
C
|
A:GLU276
|
4.9
|
38.8
|
0.4
|
|
HD12
|
A:LEU192
|
4.9
|
37.7
|
0.4
|
|
HD12
|
A:LEU192
|
4.9
|
37.7
|
0.4
|
|
HB2
|
A:GLU276
|
5.0
|
43.6
|
0.1
|
|
HB2
|
A:GLU276
|
5.0
|
43.6
|
0.1
|
|
Fluorine binding site 2 out
of 4 in 5qff
Go back to
Fluorine Binding Sites List in 5qff
Fluorine binding site 2 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A
 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_FMOOA000515A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:48.4
occ:0.09
|
F13
|
A:JMY401
|
0.0
|
48.4
|
0.1
|
|
F13
|
A:JMY401
|
0.0
|
48.4
|
0.1
|
|
C12
|
A:JMY401
|
1.4
|
32.3
|
0.1
|
|
C12
|
A:JMY401
|
1.4
|
32.3
|
0.1
|
|
C14
|
A:JMY401
|
2.3
|
31.7
|
0.1
|
|
C14
|
A:JMY401
|
2.3
|
31.7
|
0.1
|
|
C11
|
A:JMY401
|
2.4
|
36.0
|
0.1
|
|
C11
|
A:JMY401
|
2.4
|
36.0
|
0.1
|
|
H141
|
A:JMY401
|
2.6
|
38.1
|
0.1
|
|
H141
|
A:JMY401
|
2.6
|
38.1
|
0.1
|
|
HG3
|
A:GLU276
|
2.7
|
46.3
|
0.4
|
|
O10
|
A:JMY401
|
3.0
|
42.3
|
0.1
|
|
O10
|
A:JMY401
|
3.0
|
42.3
|
0.1
|
|
HG2
|
A:GLU276
|
3.2
|
46.3
|
0.4
|
|
CG
|
A:GLU276
|
3.3
|
38.5
|
0.4
|
|
OE2
|
A:GLU276
|
3.5
|
58.1
|
0.4
|
|
C15
|
A:JMY401
|
3.6
|
37.5
|
0.1
|
|
C15
|
A:JMY401
|
3.6
|
37.5
|
0.1
|
|
C17
|
A:JMY401
|
3.6
|
34.9
|
0.1
|
|
C17
|
A:JMY401
|
3.6
|
34.9
|
0.1
|
|
HB3
|
A:GLU276
|
3.7
|
44.2
|
0.4
|
|
HB3
|
A:GLU276
|
3.8
|
43.6
|
0.1
|
|
HB3
|
A:GLU276
|
3.8
|
43.6
|
0.1
|
|
HB2
|
A:PHE280
|
3.8
|
60.9
|
0.1
|
|
HB2
|
A:PHE280
|
3.8
|
60.9
|
0.1
|
|
CD
|
A:GLU276
|
3.9
|
45.7
|
0.4
|
|
HA
|
A:ALA189
|
3.9
|
37.4
|
0.4
|
|
HA
|
A:ALA189
|
3.9
|
37.4
|
0.4
|
|
HB2
|
A:PHE280
|
3.9
|
69.1
|
0.4
|
|
HB2
|
A:PHE280
|
3.9
|
69.1
|
0.4
|
|
HD11
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
HD11
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
HA
|
A:ALA189
|
4.0
|
36.7
|
0.1
|
|
HA
|
A:ALA189
|
4.0
|
36.7
|
0.1
|
|
HD13
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
HD13
|
A:LEU192
|
4.0
|
37.7
|
0.4
|
|
C16
|
A:JMY401
|
4.1
|
44.0
|
0.1
|
|
C16
|
A:JMY401
|
4.1
|
44.0
|
0.1
|
|
HD13
|
A:LEU192
|
4.1
|
36.4
|
0.1
|
|
HD13
|
A:LEU192
|
4.1
|
36.4
|
0.1
|
|
HD11
|
A:LEU192
|
4.3
|
36.4
|
0.1
|
|
HD11
|
A:LEU192
|
4.3
|
36.4
|
0.1
|
|
HB1
|
A:ALA189
|
4.3
|
40.3
|
0.4
|
|
HB1
|
A:ALA189
|
4.3
|
40.3
|
0.4
|
|
C09
|
A:JMY401
|
4.3
|
38.9
|
0.1
|
|
C09
|
A:JMY401
|
4.3
|
38.9
|
0.1
|
|
O
|
A:GLU276
|
4.4
|
37.5
|
0.4
|
|
HD1
|
A:PHE280
|
4.4
|
71.5
|
0.4
|
|
HD1
|
A:PHE280
|
4.4
|
71.5
|
0.4
|
|
HB2
|
A:ALA189
|
4.4
|
40.3
|
0.4
|
|
HB2
|
A:ALA189
|
4.4
|
40.3
|
0.4
|
|
CD1
|
A:LEU192
|
4.5
|
31.4
|
0.4
|
|
CD1
|
A:LEU192
|
4.5
|
31.4
|
0.4
|
|
O
|
A:GLU276
|
4.5
|
37.5
|
0.4
|
|
H151
|
A:JMY401
|
4.5
|
45.0
|
0.1
|
|
H151
|
A:JMY401
|
4.5
|
45.0
|
0.1
|
|
HB1
|
A:ALA189
|
4.5
|
42.1
|
0.1
|
|
HB1
|
A:ALA189
|
4.5
|
42.1
|
0.1
|
|
HD1
|
A:PHE280
|
4.5
|
59.6
|
0.1
|
|
HD1
|
A:PHE280
|
4.5
|
59.6
|
0.1
|
|
O
|
A:GLU276
|
4.6
|
39.5
|
0.1
|
|
O
|
A:GLU276
|
4.6
|
39.5
|
0.1
|
|
CB
|
A:GLU276
|
4.6
|
36.9
|
0.4
|
|
CB
|
A:PHE280
|
4.6
|
50.8
|
0.1
|
|
CB
|
A:PHE280
|
4.6
|
50.8
|
0.1
|
|
CB
|
A:GLU276
|
4.6
|
36.8
|
0.4
|
|
CD1
|
A:LEU192
|
4.6
|
30.3
|
0.1
|
|
CD1
|
A:LEU192
|
4.6
|
30.3
|
0.1
|
|
HB3
|
A:GLU276
|
4.7
|
44.3
|
0.4
|
|
HB2
|
A:ALA189
|
4.7
|
42.1
|
0.1
|
|
HB2
|
A:ALA189
|
4.7
|
42.1
|
0.1
|
|
CD1
|
A:PHE280
|
4.7
|
59.6
|
0.4
|
|
CD1
|
A:PHE280
|
4.7
|
59.6
|
0.4
|
|
CB
|
A:ALA189
|
4.7
|
33.6
|
0.4
|
|
CB
|
A:ALA189
|
4.7
|
33.6
|
0.4
|
|
H061
|
A:JMY401
|
4.7
|
37.3
|
0.1
|
|
H061
|
A:JMY401
|
4.7
|
37.3
|
0.1
|
|
CD1
|
A:PHE280
|
4.7
|
49.7
|
0.1
|
|
CD1
|
A:PHE280
|
4.7
|
49.7
|
0.1
|
|
CB
|
A:GLU276
|
4.7
|
36.3
|
0.1
|
|
CB
|
A:GLU276
|
4.7
|
36.3
|
0.1
|
|
C18
|
A:JMY401
|
4.7
|
31.5
|
0.1
|
|
C18
|
A:JMY401
|
4.7
|
31.5
|
0.1
|
|
HB3
|
A:PHE280
|
4.8
|
60.9
|
0.1
|
|
HB3
|
A:PHE280
|
4.8
|
60.9
|
0.1
|
|
CG
|
A:PHE280
|
4.8
|
51.9
|
0.1
|
|
CG
|
A:PHE280
|
4.8
|
51.9
|
0.1
|
|
CA
|
A:ALA189
|
4.8
|
31.2
|
0.4
|
|
CA
|
A:ALA189
|
4.8
|
31.2
|
0.4
|
|
CB
|
A:PHE280
|
4.8
|
57.6
|
0.4
|
|
CB
|
A:PHE280
|
4.8
|
57.6
|
0.4
|
|
HB2
|
A:GLU276
|
4.8
|
44.2
|
0.4
|
|
HB2
|
A:LEU192
|
4.8
|
30.1
|
0.4
|
|
HB2
|
A:LEU192
|
4.8
|
30.1
|
0.4
|
|
C
|
A:GLU276
|
4.9
|
38.8
|
0.4
|
|
HB2
|
A:LEU192
|
4.9
|
31.0
|
0.1
|
|
HB2
|
A:LEU192
|
4.9
|
31.0
|
0.1
|
|
CG
|
A:PHE280
|
4.9
|
53.6
|
0.4
|
|
CG
|
A:PHE280
|
4.9
|
53.6
|
0.4
|
|
CB
|
A:ALA189
|
4.9
|
35.1
|
0.1
|
|
CB
|
A:ALA189
|
4.9
|
35.1
|
0.1
|
|
CA
|
A:ALA189
|
4.9
|
30.6
|
0.1
|
|
CA
|
A:ALA189
|
4.9
|
30.6
|
0.1
|
|
C
|
A:GLU276
|
4.9
|
38.8
|
0.4
|
|
HD12
|
A:LEU192
|
4.9
|
37.7
|
0.4
|
|
HD12
|
A:LEU192
|
4.9
|
37.7
|
0.4
|
|
HB2
|
A:GLU276
|
5.0
|
43.6
|
0.1
|
|
HB2
|
A:GLU276
|
5.0
|
43.6
|
0.1
|
|
Fluorine binding site 3 out
of 4 in 5qff
Go back to
Fluorine Binding Sites List in 5qff
Fluorine binding site 3 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A
 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_FMOOA000515A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:41.0
occ:0.09
|
F13
|
A:JMY402
|
0.0
|
41.0
|
0.1
|
|
F13
|
A:JMY402
|
0.0
|
41.0
|
0.1
|
|
C12
|
A:JMY402
|
1.3
|
35.8
|
0.1
|
|
C12
|
A:JMY402
|
1.3
|
35.8
|
0.1
|
|
C14
|
A:JMY402
|
2.3
|
30.1
|
0.1
|
|
C14
|
A:JMY402
|
2.3
|
30.1
|
0.1
|
|
C11
|
A:JMY402
|
2.3
|
35.8
|
0.1
|
|
C11
|
A:JMY402
|
2.3
|
35.8
|
0.1
|
|
H141
|
A:JMY402
|
2.6
|
36.2
|
0.1
|
|
H141
|
A:JMY402
|
2.6
|
36.2
|
0.1
|
|
HB3
|
A:SER201
|
2.7
|
36.5
|
0.1
|
|
HB3
|
A:SER201
|
2.7
|
36.5
|
0.1
|
|
HA
|
A:SER201
|
2.8
|
31.9
|
0.1
|
|
HA
|
A:SER201
|
2.8
|
31.9
|
0.1
|
|
HB2
|
A:SER201
|
2.9
|
37.3
|
0.4
|
|
HB2
|
A:SER201
|
2.9
|
37.3
|
0.4
|
|
O10
|
A:JMY402
|
2.9
|
37.1
|
0.1
|
|
O10
|
A:JMY402
|
2.9
|
37.1
|
0.1
|
|
HA
|
A:SER201
|
2.9
|
31.0
|
0.4
|
|
HA
|
A:SER201
|
2.9
|
31.0
|
0.4
|
|
HB3
|
A:SER201
|
3.0
|
37.3
|
0.4
|
|
HB3
|
A:SER201
|
3.0
|
37.3
|
0.4
|
|
HB2
|
A:SER201
|
3.0
|
36.5
|
0.1
|
|
HB2
|
A:SER201
|
3.0
|
36.5
|
0.1
|
|
CB
|
A:SER201
|
3.2
|
30.4
|
0.1
|
|
CB
|
A:SER201
|
3.2
|
30.4
|
0.1
|
|
O
|
A:HOH526
|
3.2
|
35.8
|
1.0
|
|
CB
|
A:SER201
|
3.2
|
31.1
|
0.4
|
|
CB
|
A:SER201
|
3.2
|
31.1
|
0.4
|
|
HZ
|
A:PHE174
|
3.4
|
33.7
|
0.4
|
|
HZ
|
A:PHE174
|
3.4
|
33.7
|
0.4
|
|
HD13
|
A:LEU172
|
3.4
|
34.8
|
0.4
|
|
HD13
|
A:LEU172
|
3.4
|
34.8
|
0.4
|
|
HZ
|
A:PHE174
|
3.4
|
34.9
|
0.1
|
|
HZ
|
A:PHE174
|
3.4
|
34.9
|
0.1
|
|
CA
|
A:SER201
|
3.4
|
26.6
|
0.1
|
|
CA
|
A:SER201
|
3.4
|
26.6
|
0.1
|
|
HD13
|
A:LEU172
|
3.5
|
34.8
|
0.1
|
|
HD13
|
A:LEU172
|
3.5
|
34.8
|
0.1
|
|
CA
|
A:SER201
|
3.5
|
25.8
|
0.4
|
|
CA
|
A:SER201
|
3.5
|
25.8
|
0.4
|
|
C17
|
A:JMY402
|
3.6
|
32.9
|
0.1
|
|
C17
|
A:JMY402
|
3.6
|
32.9
|
0.1
|
|
C15
|
A:JMY402
|
3.6
|
28.9
|
0.1
|
|
C15
|
A:JMY402
|
3.6
|
28.9
|
0.1
|
|
HD12
|
A:LEU172
|
3.9
|
34.8
|
0.4
|
|
HD12
|
A:LEU172
|
3.9
|
34.8
|
0.4
|
|
HD12
|
A:LEU172
|
4.0
|
34.8
|
0.1
|
|
HD12
|
A:LEU172
|
4.0
|
34.8
|
0.1
|
|
O
|
A:HOH527
|
4.0
|
39.0
|
1.0
|
|
C16
|
A:JMY402
|
4.1
|
29.1
|
0.1
|
|
C16
|
A:JMY402
|
4.1
|
29.1
|
0.1
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.4
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.4
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.1
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.1
|
|
C09
|
A:JMY402
|
4.2
|
37.2
|
0.1
|
|
C09
|
A:JMY402
|
4.2
|
37.2
|
0.1
|
|
HE2
|
A:PHE174
|
4.2
|
24.4
|
0.1
|
|
HE2
|
A:PHE174
|
4.2
|
24.4
|
0.1
|
|
CZ
|
A:PHE174
|
4.3
|
29.1
|
0.1
|
|
CZ
|
A:PHE174
|
4.3
|
29.1
|
0.1
|
|
HD11
|
A:LEU172
|
4.3
|
34.8
|
0.1
|
|
HD11
|
A:LEU172
|
4.3
|
34.8
|
0.1
|
|
N
|
A:SER201
|
4.3
|
25.5
|
0.1
|
|
N
|
A:SER201
|
4.3
|
25.5
|
0.1
|
|
N
|
A:SER201
|
4.3
|
24.9
|
0.4
|
|
N
|
A:SER201
|
4.3
|
24.9
|
0.4
|
|
CZ
|
A:PHE174
|
4.3
|
28.1
|
0.4
|
|
CZ
|
A:PHE174
|
4.3
|
28.1
|
0.4
|
|
HD11
|
A:LEU172
|
4.5
|
34.8
|
0.4
|
|
HD11
|
A:LEU172
|
4.5
|
34.8
|
0.4
|
|
H151
|
A:JMY402
|
4.5
|
34.6
|
0.1
|
|
H151
|
A:JMY402
|
4.5
|
34.6
|
0.1
|
|
C
|
A:SER201
|
4.5
|
28.1
|
0.1
|
|
C
|
A:SER201
|
4.5
|
28.1
|
0.1
|
|
OG
|
A:SER201
|
4.5
|
28.0
|
0.1
|
|
OG
|
A:SER201
|
4.5
|
28.0
|
0.1
|
|
O
|
A:SER201
|
4.6
|
30.1
|
0.1
|
|
O
|
A:SER201
|
4.6
|
30.1
|
0.1
|
|
C18
|
A:JMY402
|
4.6
|
45.4
|
0.1
|
|
C18
|
A:JMY402
|
4.6
|
45.4
|
0.1
|
|
OG
|
A:SER201
|
4.6
|
26.7
|
0.4
|
|
OG
|
A:SER201
|
4.6
|
26.7
|
0.4
|
|
H091
|
A:JMY402
|
4.6
|
44.7
|
0.1
|
|
H091
|
A:JMY402
|
4.6
|
44.7
|
0.1
|
|
C
|
A:SER201
|
4.7
|
28.3
|
0.4
|
|
C
|
A:SER201
|
4.7
|
28.3
|
0.4
|
|
O
|
A:SER201
|
4.7
|
30.0
|
0.4
|
|
O
|
A:SER201
|
4.7
|
30.0
|
0.4
|
|
CE2
|
A:PHE174
|
4.7
|
20.4
|
0.1
|
|
CE2
|
A:PHE174
|
4.7
|
20.4
|
0.1
|
|
O
|
A:HOH714
|
4.7
|
47.1
|
1.0
|
|
HG
|
A:SER201
|
4.7
|
33.6
|
0.1
|
|
HG
|
A:SER201
|
4.7
|
33.6
|
0.1
|
|
H
|
A:SER201
|
4.7
|
29.8
|
0.4
|
|
H
|
A:SER201
|
4.7
|
29.8
|
0.4
|
|
H011
|
A:JMY402
|
4.7
|
45.0
|
0.1
|
|
H011
|
A:JMY402
|
4.7
|
45.0
|
0.1
|
|
HG
|
A:SER201
|
4.8
|
32.0
|
0.4
|
|
HG
|
A:SER201
|
4.8
|
32.0
|
0.4
|
|
H
|
A:SER201
|
4.8
|
30.6
|
0.1
|
|
H
|
A:SER201
|
4.8
|
30.6
|
0.1
|
|
HE1
|
A:PHE174
|
4.8
|
43.1
|
0.4
|
|
HE1
|
A:PHE174
|
4.8
|
43.1
|
0.4
|
|
O
|
A:LYS197
|
4.8
|
28.0
|
0.1
|
|
O
|
A:LYS197
|
4.8
|
28.0
|
0.1
|
|
O
|
A:GLU200
|
4.8
|
31.2
|
0.1
|
|
O
|
A:GLU200
|
4.8
|
31.2
|
0.1
|
|
O
|
A:HOH515
|
4.9
|
40.3
|
1.0
|
|
HG12
|
A:VAL155
|
4.9
|
32.8
|
0.4
|
|
HG12
|
A:VAL155
|
4.9
|
32.8
|
0.4
|
|
C
|
A:GLU200
|
4.9
|
31.1
|
0.1
|
|
C
|
A:GLU200
|
4.9
|
31.1
|
0.1
|
|
HD21
|
A:LEU172
|
4.9
|
38.2
|
0.4
|
|
HD21
|
A:LEU172
|
4.9
|
38.2
|
0.4
|
|
C
|
A:GLU200
|
5.0
|
32.3
|
0.4
|
|
C
|
A:GLU200
|
5.0
|
32.3
|
0.4
|
|
O
|
A:LYS197
|
5.0
|
23.2
|
0.4
|
|
O
|
A:LYS197
|
5.0
|
23.2
|
0.4
|
|
Fluorine binding site 4 out
of 4 in 5qff
Go back to
Fluorine Binding Sites List in 5qff
Fluorine binding site 4 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000515A
 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_FMOOA000515A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:41.0
occ:0.09
|
F13
|
A:JMY402
|
0.0
|
41.0
|
0.1
|
|
F13
|
A:JMY402
|
0.0
|
41.0
|
0.1
|
|
C12
|
A:JMY402
|
1.3
|
35.8
|
0.1
|
|
C12
|
A:JMY402
|
1.3
|
35.8
|
0.1
|
|
C14
|
A:JMY402
|
2.3
|
30.1
|
0.1
|
|
C14
|
A:JMY402
|
2.3
|
30.1
|
0.1
|
|
C11
|
A:JMY402
|
2.3
|
35.8
|
0.1
|
|
C11
|
A:JMY402
|
2.3
|
35.8
|
0.1
|
|
H141
|
A:JMY402
|
2.6
|
36.2
|
0.1
|
|
H141
|
A:JMY402
|
2.6
|
36.2
|
0.1
|
|
HB3
|
A:SER201
|
2.7
|
36.5
|
0.1
|
|
HB3
|
A:SER201
|
2.7
|
36.5
|
0.1
|
|
HA
|
A:SER201
|
2.8
|
31.9
|
0.1
|
|
HA
|
A:SER201
|
2.8
|
31.9
|
0.1
|
|
HB2
|
A:SER201
|
2.9
|
37.3
|
0.4
|
|
HB2
|
A:SER201
|
2.9
|
37.3
|
0.4
|
|
O10
|
A:JMY402
|
2.9
|
37.1
|
0.1
|
|
O10
|
A:JMY402
|
2.9
|
37.1
|
0.1
|
|
HA
|
A:SER201
|
2.9
|
31.0
|
0.4
|
|
HA
|
A:SER201
|
2.9
|
31.0
|
0.4
|
|
HB3
|
A:SER201
|
3.0
|
37.3
|
0.4
|
|
HB3
|
A:SER201
|
3.0
|
37.3
|
0.4
|
|
HB2
|
A:SER201
|
3.0
|
36.5
|
0.1
|
|
HB2
|
A:SER201
|
3.0
|
36.5
|
0.1
|
|
CB
|
A:SER201
|
3.2
|
30.4
|
0.1
|
|
CB
|
A:SER201
|
3.2
|
30.4
|
0.1
|
|
O
|
A:HOH526
|
3.2
|
35.8
|
1.0
|
|
CB
|
A:SER201
|
3.2
|
31.1
|
0.4
|
|
CB
|
A:SER201
|
3.2
|
31.1
|
0.4
|
|
HZ
|
A:PHE174
|
3.4
|
33.7
|
0.4
|
|
HZ
|
A:PHE174
|
3.4
|
33.7
|
0.4
|
|
HD13
|
A:LEU172
|
3.4
|
34.8
|
0.4
|
|
HD13
|
A:LEU172
|
3.4
|
34.8
|
0.4
|
|
HZ
|
A:PHE174
|
3.4
|
34.9
|
0.1
|
|
HZ
|
A:PHE174
|
3.4
|
34.9
|
0.1
|
|
CA
|
A:SER201
|
3.4
|
26.6
|
0.1
|
|
CA
|
A:SER201
|
3.4
|
26.6
|
0.1
|
|
HD13
|
A:LEU172
|
3.5
|
34.8
|
0.1
|
|
HD13
|
A:LEU172
|
3.5
|
34.8
|
0.1
|
|
CA
|
A:SER201
|
3.5
|
25.8
|
0.4
|
|
CA
|
A:SER201
|
3.5
|
25.8
|
0.4
|
|
C17
|
A:JMY402
|
3.6
|
32.9
|
0.1
|
|
C17
|
A:JMY402
|
3.6
|
32.9
|
0.1
|
|
C15
|
A:JMY402
|
3.6
|
28.9
|
0.1
|
|
C15
|
A:JMY402
|
3.6
|
28.9
|
0.1
|
|
HD12
|
A:LEU172
|
3.9
|
34.8
|
0.4
|
|
HD12
|
A:LEU172
|
3.9
|
34.8
|
0.4
|
|
HD12
|
A:LEU172
|
4.0
|
34.8
|
0.1
|
|
HD12
|
A:LEU172
|
4.0
|
34.8
|
0.1
|
|
O
|
A:HOH527
|
4.0
|
39.0
|
1.0
|
|
C16
|
A:JMY402
|
4.1
|
29.1
|
0.1
|
|
C16
|
A:JMY402
|
4.1
|
29.1
|
0.1
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.4
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.4
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.1
|
|
CD1
|
A:LEU172
|
4.1
|
29.0
|
0.1
|
|
C09
|
A:JMY402
|
4.2
|
37.2
|
0.1
|
|
C09
|
A:JMY402
|
4.2
|
37.2
|
0.1
|
|
HE2
|
A:PHE174
|
4.2
|
24.4
|
0.1
|
|
HE2
|
A:PHE174
|
4.2
|
24.4
|
0.1
|
|
CZ
|
A:PHE174
|
4.3
|
29.1
|
0.1
|
|
CZ
|
A:PHE174
|
4.3
|
29.1
|
0.1
|
|
HD11
|
A:LEU172
|
4.3
|
34.8
|
0.1
|
|
HD11
|
A:LEU172
|
4.3
|
34.8
|
0.1
|
|
N
|
A:SER201
|
4.3
|
25.5
|
0.1
|
|
N
|
A:SER201
|
4.3
|
25.5
|
0.1
|
|
N
|
A:SER201
|
4.3
|
24.9
|
0.4
|
|
N
|
A:SER201
|
4.3
|
24.9
|
0.4
|
|
CZ
|
A:PHE174
|
4.3
|
28.1
|
0.4
|
|
CZ
|
A:PHE174
|
4.3
|
28.1
|
0.4
|
|
HD11
|
A:LEU172
|
4.5
|
34.8
|
0.4
|
|
HD11
|
A:LEU172
|
4.5
|
34.8
|
0.4
|
|
H151
|
A:JMY402
|
4.5
|
34.6
|
0.1
|
|
H151
|
A:JMY402
|
4.5
|
34.6
|
0.1
|
|
C
|
A:SER201
|
4.5
|
28.1
|
0.1
|
|
C
|
A:SER201
|
4.5
|
28.1
|
0.1
|
|
OG
|
A:SER201
|
4.5
|
28.0
|
0.1
|
|
OG
|
A:SER201
|
4.5
|
28.0
|
0.1
|
|
O
|
A:SER201
|
4.6
|
30.1
|
0.1
|
|
O
|
A:SER201
|
4.6
|
30.1
|
0.1
|
|
C18
|
A:JMY402
|
4.6
|
45.4
|
0.1
|
|
C18
|
A:JMY402
|
4.6
|
45.4
|
0.1
|
|
OG
|
A:SER201
|
4.6
|
26.7
|
0.4
|
|
OG
|
A:SER201
|
4.6
|
26.7
|
0.4
|
|
H091
|
A:JMY402
|
4.6
|
44.7
|
0.1
|
|
H091
|
A:JMY402
|
4.6
|
44.7
|
0.1
|
|
C
|
A:SER201
|
4.7
|
28.3
|
0.4
|
|
C
|
A:SER201
|
4.7
|
28.3
|
0.4
|
|
O
|
A:SER201
|
4.7
|
30.0
|
0.4
|
|
O
|
A:SER201
|
4.7
|
30.0
|
0.4
|
|
CE2
|
A:PHE174
|
4.7
|
20.4
|
0.1
|
|
CE2
|
A:PHE174
|
4.7
|
20.4
|
0.1
|
|
O
|
A:HOH714
|
4.7
|
47.1
|
1.0
|
|
HG
|
A:SER201
|
4.7
|
33.6
|
0.1
|
|
HG
|
A:SER201
|
4.7
|
33.6
|
0.1
|
|
H
|
A:SER201
|
4.7
|
29.8
|
0.4
|
|
H
|
A:SER201
|
4.7
|
29.8
|
0.4
|
|
H011
|
A:JMY402
|
4.7
|
45.0
|
0.1
|
|
H011
|
A:JMY402
|
4.7
|
45.0
|
0.1
|
|
HG
|
A:SER201
|
4.8
|
32.0
|
0.4
|
|
HG
|
A:SER201
|
4.8
|
32.0
|
0.4
|
|
H
|
A:SER201
|
4.8
|
30.6
|
0.1
|
|
H
|
A:SER201
|
4.8
|
30.6
|
0.1
|
|
HE1
|
A:PHE174
|
4.8
|
43.1
|
0.4
|
|
HE1
|
A:PHE174
|
4.8
|
43.1
|
0.4
|
|
O
|
A:LYS197
|
4.8
|
28.0
|
0.1
|
|
O
|
A:LYS197
|
4.8
|
28.0
|
0.1
|
|
O
|
A:GLU200
|
4.8
|
31.2
|
0.1
|
|
O
|
A:GLU200
|
4.8
|
31.2
|
0.1
|
|
O
|
A:HOH515
|
4.9
|
40.3
|
1.0
|
|
HG12
|
A:VAL155
|
4.9
|
32.8
|
0.4
|
|
HG12
|
A:VAL155
|
4.9
|
32.8
|
0.4
|
|
C
|
A:GLU200
|
4.9
|
31.1
|
0.1
|
|
C
|
A:GLU200
|
4.9
|
31.1
|
0.1
|
|
HD21
|
A:LEU172
|
4.9
|
38.2
|
0.4
|
|
HD21
|
A:LEU172
|
4.9
|
38.2
|
0.4
|
|
C
|
A:GLU200
|
5.0
|
32.3
|
0.4
|
|
C
|
A:GLU200
|
5.0
|
32.3
|
0.4
|
|
O
|
A:LYS197
|
5.0
|
23.2
|
0.4
|
|
O
|
A:LYS197
|
5.0
|
23.2
|
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 13:08:47 2024
|
