Fluorine in PDB 5qf6: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B, PDB code: 5qf6
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)
|
62.59 /
1.77
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.439,
89.439,
106.241,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
19.2 /
20.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
(pdb code 5qf6). 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_FMSOA000281B, PDB code: 5qf6:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 5qf6
Go back to
Fluorine Binding Sites List in 5qf6
Fluorine binding site 1 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
 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_FMSOA000281B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:30.7
occ:0.30
|
F12
|
A:JNY401
|
0.0
|
30.7
|
0.3
|
|
F12
|
A:JNY401
|
0.0
|
30.7
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
F13
|
A:JNY401
|
1.7
|
32.5
|
0.3
|
|
F13
|
A:JNY401
|
1.7
|
32.5
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
H031
|
A:JNY401
|
2.4
|
35.3
|
0.3
|
|
H031
|
A:JNY401
|
2.4
|
35.3
|
0.3
|
|
HA
|
A:VAL249
|
2.6
|
29.4
|
1.0
|
|
C03
|
A:JNY401
|
2.7
|
29.4
|
0.3
|
|
C03
|
A:JNY401
|
2.7
|
29.4
|
0.3
|
|
HG21
|
A:VAL249
|
2.7
|
34.0
|
1.0
|
|
C05
|
A:JNY401
|
3.4
|
28.4
|
0.3
|
|
C05
|
A:JNY401
|
3.4
|
28.4
|
0.3
|
|
CA
|
A:VAL249
|
3.5
|
24.5
|
1.0
|
|
O
|
A:LYS248
|
3.5
|
33.5
|
0.3
|
|
O
|
A:LYS248
|
3.5
|
33.5
|
0.3
|
|
CG2
|
A:VAL249
|
3.5
|
28.3
|
1.0
|
|
HB3
|
A:GLU252
|
3.5
|
30.4
|
0.3
|
|
HB3
|
A:GLU252
|
3.5
|
30.4
|
0.3
|
|
HB2
|
A:GLU252
|
3.5
|
28.2
|
0.2
|
|
HB2
|
A:GLU252
|
3.5
|
28.2
|
0.2
|
|
HG2
|
A:GLU252
|
3.6
|
39.8
|
0.3
|
|
HG2
|
A:GLU252
|
3.6
|
39.8
|
0.3
|
|
HB2
|
A:GLU252
|
3.6
|
30.4
|
0.3
|
|
HB2
|
A:GLU252
|
3.6
|
30.4
|
0.3
|
|
HG23
|
A:VAL249
|
3.6
|
34.0
|
1.0
|
|
HB3
|
A:GLU252
|
3.7
|
28.2
|
0.2
|
|
HB3
|
A:GLU252
|
3.7
|
28.2
|
0.2
|
|
O
|
A:LYS248
|
3.7
|
19.7
|
0.2
|
|
O
|
A:LYS248
|
3.7
|
19.7
|
0.2
|
|
N
|
A:VAL249
|
3.8
|
25.2
|
1.0
|
|
C06
|
A:JNY401
|
3.8
|
41.6
|
0.3
|
|
C06
|
A:JNY401
|
3.8
|
41.6
|
0.3
|
|
HG2
|
A:GLU252
|
3.8
|
36.3
|
0.2
|
|
HG2
|
A:GLU252
|
3.8
|
36.3
|
0.2
|
|
C
|
A:LYS248
|
3.9
|
25.2
|
0.3
|
|
C
|
A:LYS248
|
3.9
|
25.2
|
0.3
|
|
HB3
|
A:LYS248
|
3.9
|
40.6
|
0.3
|
|
HB3
|
A:LYS248
|
3.9
|
40.6
|
0.3
|
|
C
|
A:LYS248
|
3.9
|
24.8
|
0.2
|
|
C
|
A:LYS248
|
3.9
|
24.8
|
0.2
|
|
CB
|
A:GLU252
|
4.0
|
25.3
|
0.3
|
|
CB
|
A:GLU252
|
4.0
|
25.3
|
0.3
|
|
HG13
|
A:VAL249
|
4.0
|
34.4
|
1.0
|
|
CB
|
A:GLU252
|
4.0
|
23.5
|
0.2
|
|
CB
|
A:GLU252
|
4.0
|
23.5
|
0.2
|
|
HB3
|
A:LYS248
|
4.0
|
42.6
|
0.2
|
|
HB3
|
A:LYS248
|
4.0
|
42.6
|
0.2
|
|
CB
|
A:VAL249
|
4.0
|
27.7
|
1.0
|
|
C02
|
A:JNY401
|
4.1
|
31.7
|
0.3
|
|
C02
|
A:JNY401
|
4.1
|
31.7
|
0.3
|
|
O
|
A:HOH736
|
4.3
|
62.0
|
1.0
|
|
CG
|
A:GLU252
|
4.3
|
33.1
|
0.3
|
|
CG
|
A:GLU252
|
4.3
|
33.1
|
0.3
|
|
HG22
|
A:VAL249
|
4.3
|
34.0
|
1.0
|
|
H
|
A:VAL249
|
4.3
|
30.3
|
1.0
|
|
HH22
|
A:ARG238
|
4.4
|
47.5
|
0.3
|
|
HH22
|
A:ARG238
|
4.4
|
47.5
|
0.3
|
|
CG
|
A:GLU252
|
4.4
|
30.2
|
0.2
|
|
CG
|
A:GLU252
|
4.4
|
30.2
|
0.2
|
|
N07
|
A:JNY401
|
4.5
|
18.8
|
0.3
|
|
N07
|
A:JNY401
|
4.5
|
18.8
|
0.3
|
|
O
|
A:HOH737
|
4.5
|
51.8
|
1.0
|
|
HD12
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
HE2
|
A:MET74
|
4.5
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
4.5
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
HE2
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
CG1
|
A:VAL249
|
4.6
|
28.6
|
1.0
|
|
HE3
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
HE3
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
HB2
|
A:LYS248
|
4.6
|
42.6
|
0.2
|
|
HB2
|
A:LYS248
|
4.6
|
42.6
|
0.2
|
|
C08
|
A:JNY401
|
4.6
|
21.9
|
0.3
|
|
C08
|
A:JNY401
|
4.6
|
21.9
|
0.3
|
|
C
|
A:VAL249
|
4.6
|
21.9
|
1.0
|
|
CB
|
A:LYS248
|
4.7
|
33.8
|
0.3
|
|
CB
|
A:LYS248
|
4.7
|
33.8
|
0.3
|
|
CB
|
A:LYS248
|
4.7
|
35.5
|
0.2
|
|
CB
|
A:LYS248
|
4.7
|
35.5
|
0.2
|
|
HD12
|
A:LEU234
|
4.7
|
54.8
|
0.3
|
|
HD12
|
A:LEU234
|
4.7
|
54.8
|
0.3
|
|
HH22
|
A:ARG238
|
4.7
|
38.4
|
0.2
|
|
HH22
|
A:ARG238
|
4.7
|
38.4
|
0.2
|
|
HE3
|
A:MET74
|
4.7
|
31.4
|
0.2
|
|
HE3
|
A:MET74
|
4.7
|
31.4
|
0.2
|
|
HD13
|
A:LEU234
|
4.7
|
24.8
|
0.2
|
|
HD13
|
A:LEU234
|
4.7
|
24.8
|
0.2
|
|
O
|
A:HOH554
|
4.8
|
43.2
|
1.0
|
|
HD13
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
HB2
|
A:LYS248
|
4.8
|
40.6
|
0.3
|
|
HB2
|
A:LYS248
|
4.8
|
40.6
|
0.3
|
|
HD11
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
HD11
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
O
|
A:VAL249
|
4.8
|
24.9
|
1.0
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
H
|
A:GLU252
|
4.9
|
31.3
|
0.2
|
|
H
|
A:GLU252
|
4.9
|
31.3
|
0.2
|
|
CA
|
A:LYS248
|
4.9
|
33.7
|
0.3
|
|
CA
|
A:LYS248
|
4.9
|
33.7
|
0.3
|
|
HB
|
A:VAL249
|
4.9
|
33.2
|
1.0
|
|
CD1
|
A:LEU234
|
5.0
|
45.6
|
0.3
|
|
CD1
|
A:LEU234
|
5.0
|
45.6
|
0.3
|
|
HG3
|
A:GLU252
|
5.0
|
39.8
|
0.3
|
|
HG3
|
A:GLU252
|
5.0
|
39.8
|
0.3
|
|
CE
|
A:MET74
|
5.0
|
27.8
|
0.3
|
|
CE
|
A:MET74
|
5.0
|
27.8
|
0.3
|
|
CA
|
A:LYS248
|
5.0
|
32.6
|
0.2
|
|
CA
|
A:LYS248
|
5.0
|
32.6
|
0.2
|
|
Fluorine binding site 2 out
of 6 in 5qf6
Go back to
Fluorine Binding Sites List in 5qf6
Fluorine binding site 2 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
 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_FMSOA000281B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:30.7
occ:0.30
|
F12
|
A:JNY401
|
0.0
|
30.7
|
0.3
|
|
F12
|
A:JNY401
|
0.0
|
30.7
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
F13
|
A:JNY401
|
1.7
|
32.5
|
0.3
|
|
F13
|
A:JNY401
|
1.7
|
32.5
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
H031
|
A:JNY401
|
2.4
|
35.3
|
0.3
|
|
H031
|
A:JNY401
|
2.4
|
35.3
|
0.3
|
|
HA
|
A:VAL249
|
2.6
|
29.4
|
1.0
|
|
C03
|
A:JNY401
|
2.7
|
29.4
|
0.3
|
|
C03
|
A:JNY401
|
2.7
|
29.4
|
0.3
|
|
HG21
|
A:VAL249
|
2.7
|
34.0
|
1.0
|
|
C05
|
A:JNY401
|
3.4
|
28.4
|
0.3
|
|
C05
|
A:JNY401
|
3.4
|
28.4
|
0.3
|
|
CA
|
A:VAL249
|
3.5
|
24.5
|
1.0
|
|
O
|
A:LYS248
|
3.5
|
33.5
|
0.3
|
|
O
|
A:LYS248
|
3.5
|
33.5
|
0.3
|
|
CG2
|
A:VAL249
|
3.5
|
28.3
|
1.0
|
|
HB3
|
A:GLU252
|
3.5
|
30.4
|
0.3
|
|
HB3
|
A:GLU252
|
3.5
|
30.4
|
0.3
|
|
HB2
|
A:GLU252
|
3.5
|
28.2
|
0.2
|
|
HB2
|
A:GLU252
|
3.5
|
28.2
|
0.2
|
|
HG2
|
A:GLU252
|
3.6
|
39.8
|
0.3
|
|
HG2
|
A:GLU252
|
3.6
|
39.8
|
0.3
|
|
HB2
|
A:GLU252
|
3.6
|
30.4
|
0.3
|
|
HB2
|
A:GLU252
|
3.6
|
30.4
|
0.3
|
|
HG23
|
A:VAL249
|
3.6
|
34.0
|
1.0
|
|
HB3
|
A:GLU252
|
3.7
|
28.2
|
0.2
|
|
HB3
|
A:GLU252
|
3.7
|
28.2
|
0.2
|
|
O
|
A:LYS248
|
3.7
|
19.7
|
0.2
|
|
O
|
A:LYS248
|
3.7
|
19.7
|
0.2
|
|
N
|
A:VAL249
|
3.8
|
25.2
|
1.0
|
|
C06
|
A:JNY401
|
3.8
|
41.6
|
0.3
|
|
C06
|
A:JNY401
|
3.8
|
41.6
|
0.3
|
|
HG2
|
A:GLU252
|
3.8
|
36.3
|
0.2
|
|
HG2
|
A:GLU252
|
3.8
|
36.3
|
0.2
|
|
C
|
A:LYS248
|
3.9
|
25.2
|
0.3
|
|
C
|
A:LYS248
|
3.9
|
25.2
|
0.3
|
|
HB3
|
A:LYS248
|
3.9
|
40.6
|
0.3
|
|
HB3
|
A:LYS248
|
3.9
|
40.6
|
0.3
|
|
C
|
A:LYS248
|
3.9
|
24.8
|
0.2
|
|
C
|
A:LYS248
|
3.9
|
24.8
|
0.2
|
|
CB
|
A:GLU252
|
4.0
|
25.3
|
0.3
|
|
CB
|
A:GLU252
|
4.0
|
25.3
|
0.3
|
|
HG13
|
A:VAL249
|
4.0
|
34.4
|
1.0
|
|
CB
|
A:GLU252
|
4.0
|
23.5
|
0.2
|
|
CB
|
A:GLU252
|
4.0
|
23.5
|
0.2
|
|
HB3
|
A:LYS248
|
4.0
|
42.6
|
0.2
|
|
HB3
|
A:LYS248
|
4.0
|
42.6
|
0.2
|
|
CB
|
A:VAL249
|
4.0
|
27.7
|
1.0
|
|
C02
|
A:JNY401
|
4.1
|
31.7
|
0.3
|
|
C02
|
A:JNY401
|
4.1
|
31.7
|
0.3
|
|
O
|
A:HOH736
|
4.3
|
62.0
|
1.0
|
|
CG
|
A:GLU252
|
4.3
|
33.1
|
0.3
|
|
CG
|
A:GLU252
|
4.3
|
33.1
|
0.3
|
|
HG22
|
A:VAL249
|
4.3
|
34.0
|
1.0
|
|
H
|
A:VAL249
|
4.3
|
30.3
|
1.0
|
|
HH22
|
A:ARG238
|
4.4
|
47.5
|
0.3
|
|
HH22
|
A:ARG238
|
4.4
|
47.5
|
0.3
|
|
CG
|
A:GLU252
|
4.4
|
30.2
|
0.2
|
|
CG
|
A:GLU252
|
4.4
|
30.2
|
0.2
|
|
N07
|
A:JNY401
|
4.5
|
18.8
|
0.3
|
|
N07
|
A:JNY401
|
4.5
|
18.8
|
0.3
|
|
O
|
A:HOH737
|
4.5
|
51.8
|
1.0
|
|
HD12
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
HE2
|
A:MET74
|
4.5
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
4.5
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
HE2
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
CG1
|
A:VAL249
|
4.6
|
28.6
|
1.0
|
|
HE3
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
HE3
|
A:MET74
|
4.6
|
33.3
|
0.3
|
|
HB2
|
A:LYS248
|
4.6
|
42.6
|
0.2
|
|
HB2
|
A:LYS248
|
4.6
|
42.6
|
0.2
|
|
C08
|
A:JNY401
|
4.6
|
21.9
|
0.3
|
|
C08
|
A:JNY401
|
4.6
|
21.9
|
0.3
|
|
C
|
A:VAL249
|
4.6
|
21.9
|
1.0
|
|
CB
|
A:LYS248
|
4.7
|
33.8
|
0.3
|
|
CB
|
A:LYS248
|
4.7
|
33.8
|
0.3
|
|
CB
|
A:LYS248
|
4.7
|
35.5
|
0.2
|
|
CB
|
A:LYS248
|
4.7
|
35.5
|
0.2
|
|
HD12
|
A:LEU234
|
4.7
|
54.8
|
0.3
|
|
HD12
|
A:LEU234
|
4.7
|
54.8
|
0.3
|
|
HH22
|
A:ARG238
|
4.7
|
38.4
|
0.2
|
|
HH22
|
A:ARG238
|
4.7
|
38.4
|
0.2
|
|
HE3
|
A:MET74
|
4.7
|
31.4
|
0.2
|
|
HE3
|
A:MET74
|
4.7
|
31.4
|
0.2
|
|
HD13
|
A:LEU234
|
4.7
|
24.8
|
0.2
|
|
HD13
|
A:LEU234
|
4.7
|
24.8
|
0.2
|
|
O
|
A:HOH554
|
4.8
|
43.2
|
1.0
|
|
HD13
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
HB2
|
A:LYS248
|
4.8
|
40.6
|
0.3
|
|
HB2
|
A:LYS248
|
4.8
|
40.6
|
0.3
|
|
HD11
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
HD11
|
A:LEU234
|
4.8
|
54.8
|
0.3
|
|
O
|
A:VAL249
|
4.8
|
24.9
|
1.0
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
H
|
A:GLU252
|
4.9
|
31.3
|
0.2
|
|
H
|
A:GLU252
|
4.9
|
31.3
|
0.2
|
|
CA
|
A:LYS248
|
4.9
|
33.7
|
0.3
|
|
CA
|
A:LYS248
|
4.9
|
33.7
|
0.3
|
|
HB
|
A:VAL249
|
4.9
|
33.2
|
1.0
|
|
CD1
|
A:LEU234
|
5.0
|
45.6
|
0.3
|
|
CD1
|
A:LEU234
|
5.0
|
45.6
|
0.3
|
|
HG3
|
A:GLU252
|
5.0
|
39.8
|
0.3
|
|
HG3
|
A:GLU252
|
5.0
|
39.8
|
0.3
|
|
CE
|
A:MET74
|
5.0
|
27.8
|
0.3
|
|
CE
|
A:MET74
|
5.0
|
27.8
|
0.3
|
|
CA
|
A:LYS248
|
5.0
|
32.6
|
0.2
|
|
CA
|
A:LYS248
|
5.0
|
32.6
|
0.2
|
|
Fluorine binding site 3 out
of 6 in 5qf6
Go back to
Fluorine Binding Sites List in 5qf6
Fluorine binding site 3 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
 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_FMSOA000281B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:32.5
occ:0.30
|
F13
|
A:JNY401
|
0.0
|
32.5
|
0.3
|
|
F13
|
A:JNY401
|
0.0
|
32.5
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
F12
|
A:JNY401
|
1.7
|
30.7
|
0.3
|
|
F12
|
A:JNY401
|
1.7
|
30.7
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
C04
|
A:JNY401
|
2.2
|
25.6
|
0.3
|
|
C04
|
A:JNY401
|
2.2
|
25.6
|
0.3
|
|
HG21
|
A:VAL249
|
2.7
|
34.0
|
1.0
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
C06
|
A:JNY401
|
2.9
|
41.6
|
0.3
|
|
C06
|
A:JNY401
|
2.9
|
41.6
|
0.3
|
|
HD12
|
A:LEU234
|
3.1
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
3.1
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
3.1
|
54.8
|
0.3
|
|
HD12
|
A:LEU234
|
3.1
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
3.2
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
3.2
|
54.8
|
0.3
|
|
C03
|
A:JNY401
|
3.2
|
29.4
|
0.3
|
|
C03
|
A:JNY401
|
3.2
|
29.4
|
0.3
|
|
N07
|
A:JNY401
|
3.3
|
18.8
|
0.3
|
|
N07
|
A:JNY401
|
3.3
|
18.8
|
0.3
|
|
HD13
|
A:LEU234
|
3.3
|
24.8
|
0.2
|
|
HD13
|
A:LEU234
|
3.3
|
24.8
|
0.2
|
|
H031
|
A:JNY401
|
3.4
|
35.3
|
0.3
|
|
H031
|
A:JNY401
|
3.4
|
35.3
|
0.3
|
|
CD1
|
A:LEU234
|
3.4
|
45.6
|
0.3
|
|
CD1
|
A:LEU234
|
3.4
|
45.6
|
0.3
|
|
HH22
|
A:ARG238
|
3.4
|
47.5
|
0.3
|
|
HH22
|
A:ARG238
|
3.4
|
47.5
|
0.3
|
|
HD11
|
A:LEU234
|
3.5
|
54.8
|
0.3
|
|
HD11
|
A:LEU234
|
3.5
|
54.8
|
0.3
|
|
CD1
|
A:LEU234
|
3.6
|
20.6
|
0.2
|
|
CD1
|
A:LEU234
|
3.6
|
20.6
|
0.2
|
|
CG2
|
A:VAL249
|
3.7
|
28.3
|
1.0
|
|
HA
|
A:VAL249
|
3.8
|
29.4
|
1.0
|
|
HH22
|
A:ARG238
|
3.8
|
38.4
|
0.2
|
|
HH22
|
A:ARG238
|
3.8
|
38.4
|
0.2
|
|
HH21
|
A:ARG238
|
3.8
|
47.5
|
0.3
|
|
HH21
|
A:ARG238
|
3.8
|
47.5
|
0.3
|
|
NH2
|
A:ARG238
|
3.9
|
39.6
|
0.3
|
|
NH2
|
A:ARG238
|
3.9
|
39.6
|
0.3
|
|
HH21
|
A:ARG238
|
4.0
|
38.4
|
0.2
|
|
HH21
|
A:ARG238
|
4.0
|
38.4
|
0.2
|
|
HG23
|
A:VAL249
|
4.0
|
34.0
|
1.0
|
|
HD11
|
A:LEU234
|
4.1
|
24.8
|
0.2
|
|
HD11
|
A:LEU234
|
4.1
|
24.8
|
0.2
|
|
HG13
|
A:VAL249
|
4.1
|
34.4
|
1.0
|
|
HG22
|
A:VAL249
|
4.1
|
34.0
|
1.0
|
|
NH2
|
A:ARG238
|
4.2
|
32.0
|
0.2
|
|
NH2
|
A:ARG238
|
4.2
|
32.0
|
0.2
|
|
OE1
|
A:GLU76
|
4.2
|
21.4
|
0.2
|
|
OE1
|
A:GLU76
|
4.2
|
21.4
|
0.2
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
HG2
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
HG2
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
HE3
|
A:MET74
|
4.4
|
33.3
|
0.3
|
|
HE3
|
A:MET74
|
4.4
|
33.3
|
0.3
|
|
O
|
A:HOH515
|
4.4
|
49.4
|
1.0
|
|
HE3
|
A:MET74
|
4.4
|
31.4
|
0.2
|
|
HE3
|
A:MET74
|
4.4
|
31.4
|
0.2
|
|
C02
|
A:JNY401
|
4.4
|
31.7
|
0.3
|
|
C02
|
A:JNY401
|
4.4
|
31.7
|
0.3
|
|
HB3
|
A:GLU76
|
4.4
|
39.0
|
0.2
|
|
HB3
|
A:GLU76
|
4.4
|
39.0
|
0.2
|
|
HG2
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
HG2
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
HD22
|
A:LEU234
|
4.5
|
30.2
|
0.2
|
|
HD22
|
A:LEU234
|
4.5
|
30.2
|
0.2
|
|
CA
|
A:VAL249
|
4.6
|
24.5
|
1.0
|
|
OE1
|
A:GLU76
|
4.6
|
59.6
|
0.3
|
|
OE1
|
A:GLU76
|
4.6
|
59.6
|
0.3
|
|
CB
|
A:VAL249
|
4.6
|
27.7
|
1.0
|
|
HB3
|
A:GLU76
|
4.6
|
41.0
|
0.3
|
|
HB3
|
A:GLU76
|
4.6
|
41.0
|
0.3
|
|
HD21
|
A:LEU234
|
4.7
|
30.2
|
0.2
|
|
HD21
|
A:LEU234
|
4.7
|
30.2
|
0.2
|
|
HB3
|
A:GLU252
|
4.8
|
30.4
|
0.3
|
|
HB3
|
A:GLU252
|
4.8
|
30.4
|
0.3
|
|
CG1
|
A:VAL249
|
4.8
|
28.6
|
1.0
|
|
HE2
|
A:MET74
|
4.8
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
4.8
|
31.4
|
0.2
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
HB3
|
A:GLU252
|
4.8
|
28.2
|
0.2
|
|
HB3
|
A:GLU252
|
4.8
|
28.2
|
0.2
|
|
O
|
A:HOH736
|
4.8
|
62.0
|
1.0
|
|
CG
|
A:LEU234
|
4.9
|
21.4
|
0.2
|
|
CG
|
A:LEU234
|
4.9
|
21.4
|
0.2
|
|
CG
|
A:LEU234
|
4.9
|
35.8
|
0.3
|
|
CG
|
A:LEU234
|
4.9
|
35.8
|
0.3
|
|
CD2
|
A:LEU234
|
4.9
|
25.2
|
0.2
|
|
CD2
|
A:LEU234
|
4.9
|
25.2
|
0.2
|
|
HE2
|
A:MET74
|
4.9
|
33.3
|
0.3
|
|
HE2
|
A:MET74
|
4.9
|
33.3
|
0.3
|
|
HB2
|
A:GLU252
|
4.9
|
28.2
|
0.2
|
|
HB2
|
A:GLU252
|
4.9
|
28.2
|
0.2
|
|
CE
|
A:MET74
|
5.0
|
26.2
|
0.2
|
|
CE
|
A:MET74
|
5.0
|
26.2
|
0.2
|
|
Fluorine binding site 4 out
of 6 in 5qf6
Go back to
Fluorine Binding Sites List in 5qf6
Fluorine binding site 4 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
 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_FMSOA000281B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:32.5
occ:0.30
|
F13
|
A:JNY401
|
0.0
|
32.5
|
0.3
|
|
F13
|
A:JNY401
|
0.0
|
32.5
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
C11
|
A:JNY401
|
1.1
|
53.8
|
0.3
|
|
F12
|
A:JNY401
|
1.7
|
30.7
|
0.3
|
|
F12
|
A:JNY401
|
1.7
|
30.7
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
F14
|
A:JNY401
|
1.8
|
26.1
|
0.3
|
|
C04
|
A:JNY401
|
2.2
|
25.6
|
0.3
|
|
C04
|
A:JNY401
|
2.2
|
25.6
|
0.3
|
|
HG21
|
A:VAL249
|
2.7
|
34.0
|
1.0
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
C06
|
A:JNY401
|
2.9
|
41.6
|
0.3
|
|
C06
|
A:JNY401
|
2.9
|
41.6
|
0.3
|
|
HD12
|
A:LEU234
|
3.1
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
3.1
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
3.1
|
54.8
|
0.3
|
|
HD12
|
A:LEU234
|
3.1
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
3.2
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
3.2
|
54.8
|
0.3
|
|
C03
|
A:JNY401
|
3.2
|
29.4
|
0.3
|
|
C03
|
A:JNY401
|
3.2
|
29.4
|
0.3
|
|
N07
|
A:JNY401
|
3.3
|
18.8
|
0.3
|
|
N07
|
A:JNY401
|
3.3
|
18.8
|
0.3
|
|
HD13
|
A:LEU234
|
3.3
|
24.8
|
0.2
|
|
HD13
|
A:LEU234
|
3.3
|
24.8
|
0.2
|
|
H031
|
A:JNY401
|
3.4
|
35.3
|
0.3
|
|
H031
|
A:JNY401
|
3.4
|
35.3
|
0.3
|
|
CD1
|
A:LEU234
|
3.4
|
45.6
|
0.3
|
|
CD1
|
A:LEU234
|
3.4
|
45.6
|
0.3
|
|
HH22
|
A:ARG238
|
3.4
|
47.5
|
0.3
|
|
HH22
|
A:ARG238
|
3.4
|
47.5
|
0.3
|
|
HD11
|
A:LEU234
|
3.5
|
54.8
|
0.3
|
|
HD11
|
A:LEU234
|
3.5
|
54.8
|
0.3
|
|
CD1
|
A:LEU234
|
3.6
|
20.6
|
0.2
|
|
CD1
|
A:LEU234
|
3.6
|
20.6
|
0.2
|
|
CG2
|
A:VAL249
|
3.7
|
28.3
|
1.0
|
|
HA
|
A:VAL249
|
3.8
|
29.4
|
1.0
|
|
HH22
|
A:ARG238
|
3.8
|
38.4
|
0.2
|
|
HH22
|
A:ARG238
|
3.8
|
38.4
|
0.2
|
|
HH21
|
A:ARG238
|
3.8
|
47.5
|
0.3
|
|
HH21
|
A:ARG238
|
3.8
|
47.5
|
0.3
|
|
NH2
|
A:ARG238
|
3.9
|
39.6
|
0.3
|
|
NH2
|
A:ARG238
|
3.9
|
39.6
|
0.3
|
|
HH21
|
A:ARG238
|
4.0
|
38.4
|
0.2
|
|
HH21
|
A:ARG238
|
4.0
|
38.4
|
0.2
|
|
HG23
|
A:VAL249
|
4.0
|
34.0
|
1.0
|
|
HD11
|
A:LEU234
|
4.1
|
24.8
|
0.2
|
|
HD11
|
A:LEU234
|
4.1
|
24.8
|
0.2
|
|
HG13
|
A:VAL249
|
4.1
|
34.4
|
1.0
|
|
HG22
|
A:VAL249
|
4.1
|
34.0
|
1.0
|
|
NH2
|
A:ARG238
|
4.2
|
32.0
|
0.2
|
|
NH2
|
A:ARG238
|
4.2
|
32.0
|
0.2
|
|
OE1
|
A:GLU76
|
4.2
|
21.4
|
0.2
|
|
OE1
|
A:GLU76
|
4.2
|
21.4
|
0.2
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
HG2
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
HG2
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
HE3
|
A:MET74
|
4.4
|
33.3
|
0.3
|
|
HE3
|
A:MET74
|
4.4
|
33.3
|
0.3
|
|
O
|
A:HOH515
|
4.4
|
49.4
|
1.0
|
|
HE3
|
A:MET74
|
4.4
|
31.4
|
0.2
|
|
HE3
|
A:MET74
|
4.4
|
31.4
|
0.2
|
|
C02
|
A:JNY401
|
4.4
|
31.7
|
0.3
|
|
C02
|
A:JNY401
|
4.4
|
31.7
|
0.3
|
|
HB3
|
A:GLU76
|
4.4
|
39.0
|
0.2
|
|
HB3
|
A:GLU76
|
4.4
|
39.0
|
0.2
|
|
HG2
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
HG2
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
HD22
|
A:LEU234
|
4.5
|
30.2
|
0.2
|
|
HD22
|
A:LEU234
|
4.5
|
30.2
|
0.2
|
|
CA
|
A:VAL249
|
4.6
|
24.5
|
1.0
|
|
OE1
|
A:GLU76
|
4.6
|
59.6
|
0.3
|
|
OE1
|
A:GLU76
|
4.6
|
59.6
|
0.3
|
|
CB
|
A:VAL249
|
4.6
|
27.7
|
1.0
|
|
HB3
|
A:GLU76
|
4.6
|
41.0
|
0.3
|
|
HB3
|
A:GLU76
|
4.6
|
41.0
|
0.3
|
|
HD21
|
A:LEU234
|
4.7
|
30.2
|
0.2
|
|
HD21
|
A:LEU234
|
4.7
|
30.2
|
0.2
|
|
HB3
|
A:GLU252
|
4.8
|
30.4
|
0.3
|
|
HB3
|
A:GLU252
|
4.8
|
30.4
|
0.3
|
|
CG1
|
A:VAL249
|
4.8
|
28.6
|
1.0
|
|
HE2
|
A:MET74
|
4.8
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
4.8
|
31.4
|
0.2
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
N10
|
A:JNY401
|
4.8
|
28.1
|
0.3
|
|
HB3
|
A:GLU252
|
4.8
|
28.2
|
0.2
|
|
HB3
|
A:GLU252
|
4.8
|
28.2
|
0.2
|
|
O
|
A:HOH736
|
4.8
|
62.0
|
1.0
|
|
CG
|
A:LEU234
|
4.9
|
21.4
|
0.2
|
|
CG
|
A:LEU234
|
4.9
|
21.4
|
0.2
|
|
CG
|
A:LEU234
|
4.9
|
35.8
|
0.3
|
|
CG
|
A:LEU234
|
4.9
|
35.8
|
0.3
|
|
CD2
|
A:LEU234
|
4.9
|
25.2
|
0.2
|
|
CD2
|
A:LEU234
|
4.9
|
25.2
|
0.2
|
|
HE2
|
A:MET74
|
4.9
|
33.3
|
0.3
|
|
HE2
|
A:MET74
|
4.9
|
33.3
|
0.3
|
|
HB2
|
A:GLU252
|
4.9
|
28.2
|
0.2
|
|
HB2
|
A:GLU252
|
4.9
|
28.2
|
0.2
|
|
CE
|
A:MET74
|
5.0
|
26.2
|
0.2
|
|
CE
|
A:MET74
|
5.0
|
26.2
|
0.2
|
|
Fluorine binding site 5 out
of 6 in 5qf6
Go back to
Fluorine Binding Sites List in 5qf6
Fluorine binding site 5 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
 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_FMSOA000281B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:26.1
occ:0.30
|
F14
|
A:JNY401
|
0.0
|
26.1
|
0.3
|
|
F14
|
A:JNY401
|
0.0
|
26.1
|
0.3
|
|
C11
|
A:JNY401
|
1.2
|
53.8
|
0.3
|
|
C11
|
A:JNY401
|
1.2
|
53.8
|
0.3
|
|
F13
|
A:JNY401
|
1.8
|
32.5
|
0.3
|
|
F13
|
A:JNY401
|
1.8
|
32.5
|
0.3
|
|
F12
|
A:JNY401
|
1.8
|
30.7
|
0.3
|
|
F12
|
A:JNY401
|
1.8
|
30.7
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
C06
|
A:JNY401
|
2.7
|
41.6
|
0.3
|
|
C06
|
A:JNY401
|
2.7
|
41.6
|
0.3
|
|
HG21
|
A:VAL249
|
2.8
|
34.0
|
1.0
|
|
HA
|
A:VAL249
|
2.8
|
29.4
|
1.0
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
HE3
|
A:MET74
|
2.8
|
33.3
|
0.3
|
|
HE3
|
A:MET74
|
2.8
|
33.3
|
0.3
|
|
HG13
|
A:VAL249
|
2.9
|
34.4
|
1.0
|
|
HE3
|
A:MET74
|
2.9
|
31.4
|
0.2
|
|
HE3
|
A:MET74
|
2.9
|
31.4
|
0.2
|
|
HG2
|
A:GLU252
|
3.0
|
39.8
|
0.3
|
|
HG2
|
A:GLU252
|
3.0
|
39.8
|
0.3
|
|
HE2
|
A:MET74
|
3.0
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
3.0
|
31.4
|
0.2
|
|
N07
|
A:JNY401
|
3.1
|
18.8
|
0.3
|
|
N07
|
A:JNY401
|
3.1
|
18.8
|
0.3
|
|
HE2
|
A:MET74
|
3.1
|
33.3
|
0.3
|
|
HE2
|
A:MET74
|
3.1
|
33.3
|
0.3
|
|
HG2
|
A:GLU252
|
3.2
|
36.3
|
0.2
|
|
HG2
|
A:GLU252
|
3.2
|
36.3
|
0.2
|
|
HB3
|
A:GLU252
|
3.3
|
30.4
|
0.3
|
|
HB3
|
A:GLU252
|
3.3
|
30.4
|
0.3
|
|
CE
|
A:MET74
|
3.3
|
26.2
|
0.2
|
|
CE
|
A:MET74
|
3.3
|
26.2
|
0.2
|
|
HB3
|
A:GLU252
|
3.3
|
28.2
|
0.2
|
|
HB3
|
A:GLU252
|
3.3
|
28.2
|
0.2
|
|
CE
|
A:MET74
|
3.3
|
27.8
|
0.3
|
|
CE
|
A:MET74
|
3.3
|
27.8
|
0.3
|
|
C03
|
A:JNY401
|
3.4
|
29.4
|
0.3
|
|
C03
|
A:JNY401
|
3.4
|
29.4
|
0.3
|
|
HE1
|
A:MET74
|
3.5
|
31.4
|
0.2
|
|
HE1
|
A:MET74
|
3.5
|
31.4
|
0.2
|
|
HD12
|
A:LEU234
|
3.6
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
3.6
|
24.8
|
0.2
|
|
HE1
|
A:MET74
|
3.6
|
33.3
|
0.3
|
|
HE1
|
A:MET74
|
3.6
|
33.3
|
0.3
|
|
H031
|
A:JNY401
|
3.6
|
35.3
|
0.3
|
|
H031
|
A:JNY401
|
3.6
|
35.3
|
0.3
|
|
CG2
|
A:VAL249
|
3.6
|
28.3
|
1.0
|
|
CA
|
A:VAL249
|
3.7
|
24.5
|
1.0
|
|
HD12
|
A:LEU234
|
3.7
|
54.8
|
0.3
|
|
HD12
|
A:LEU234
|
3.7
|
54.8
|
0.3
|
|
CG1
|
A:VAL249
|
3.7
|
28.6
|
1.0
|
|
CG
|
A:GLU252
|
3.8
|
33.1
|
0.3
|
|
CG
|
A:GLU252
|
3.8
|
33.1
|
0.3
|
|
HB2
|
A:GLU252
|
3.9
|
28.2
|
0.2
|
|
HB2
|
A:GLU252
|
3.9
|
28.2
|
0.2
|
|
CB
|
A:VAL249
|
3.9
|
27.7
|
1.0
|
|
CB
|
A:GLU252
|
3.9
|
23.5
|
0.2
|
|
CB
|
A:GLU252
|
3.9
|
23.5
|
0.2
|
|
CB
|
A:GLU252
|
3.9
|
25.3
|
0.3
|
|
CB
|
A:GLU252
|
3.9
|
25.3
|
0.3
|
|
CG
|
A:GLU252
|
3.9
|
30.2
|
0.2
|
|
CG
|
A:GLU252
|
3.9
|
30.2
|
0.2
|
|
HB2
|
A:GLU252
|
4.0
|
30.4
|
0.3
|
|
HB2
|
A:GLU252
|
4.0
|
30.4
|
0.3
|
|
HD11
|
A:LEU234
|
4.1
|
54.8
|
0.3
|
|
HD11
|
A:LEU234
|
4.1
|
54.8
|
0.3
|
|
HG22
|
A:VAL249
|
4.2
|
34.0
|
1.0
|
|
HG23
|
A:VAL249
|
4.2
|
34.0
|
1.0
|
|
HG22
|
A:THR230
|
4.2
|
20.7
|
0.2
|
|
HG22
|
A:THR230
|
4.2
|
20.7
|
0.2
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
HG3
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
HG3
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
CD1
|
A:LEU234
|
4.2
|
45.6
|
0.3
|
|
CD1
|
A:LEU234
|
4.2
|
45.6
|
0.3
|
|
HG12
|
A:VAL249
|
4.3
|
34.4
|
1.0
|
|
HG11
|
A:VAL249
|
4.3
|
34.4
|
1.0
|
|
CD1
|
A:LEU234
|
4.3
|
20.6
|
0.2
|
|
CD1
|
A:LEU234
|
4.3
|
20.6
|
0.2
|
|
HD13
|
A:LEU234
|
4.4
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
4.4
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
4.4
|
24.8
|
0.2
|
|
HD13
|
A:LEU234
|
4.4
|
24.8
|
0.2
|
|
HG22
|
A:THR230
|
4.4
|
44.0
|
0.3
|
|
HG22
|
A:THR230
|
4.4
|
44.0
|
0.3
|
|
HG3
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
HG3
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
O
|
A:VAL249
|
4.4
|
24.9
|
1.0
|
|
O
|
A:LYS248
|
4.5
|
33.5
|
0.3
|
|
O
|
A:LYS248
|
4.5
|
33.5
|
0.3
|
|
HD11
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
HD11
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
C02
|
A:JNY401
|
4.6
|
31.7
|
0.3
|
|
C02
|
A:JNY401
|
4.6
|
31.7
|
0.3
|
|
C
|
A:VAL249
|
4.6
|
21.9
|
1.0
|
|
N
|
A:VAL249
|
4.6
|
25.2
|
1.0
|
|
HG21
|
A:THR230
|
4.6
|
44.0
|
0.3
|
|
HG21
|
A:THR230
|
4.6
|
44.0
|
0.3
|
|
HG21
|
A:THR230
|
4.6
|
20.7
|
0.2
|
|
HG21
|
A:THR230
|
4.6
|
20.7
|
0.2
|
|
HB3
|
A:MET74
|
4.7
|
29.8
|
0.3
|
|
HB3
|
A:MET74
|
4.7
|
29.8
|
0.3
|
|
O
|
A:LYS248
|
4.7
|
19.7
|
0.2
|
|
O
|
A:LYS248
|
4.7
|
19.7
|
0.2
|
|
CG2
|
A:THR230
|
4.8
|
17.2
|
0.2
|
|
CG2
|
A:THR230
|
4.8
|
17.2
|
0.2
|
|
HB3
|
A:MET74
|
4.9
|
27.2
|
0.2
|
|
HB3
|
A:MET74
|
4.9
|
27.2
|
0.2
|
|
HB
|
A:VAL249
|
4.9
|
33.2
|
1.0
|
|
N10
|
A:JNY401
|
4.9
|
28.1
|
0.3
|
|
N10
|
A:JNY401
|
4.9
|
28.1
|
0.3
|
|
C
|
A:LYS248
|
4.9
|
25.2
|
0.3
|
|
C
|
A:LYS248
|
4.9
|
25.2
|
0.3
|
|
CD
|
A:GLU252
|
4.9
|
32.0
|
0.3
|
|
CD
|
A:GLU252
|
4.9
|
32.0
|
0.3
|
|
SD
|
A:MET74
|
4.9
|
38.6
|
0.3
|
|
SD
|
A:MET74
|
4.9
|
38.6
|
0.3
|
|
CG2
|
A:THR230
|
5.0
|
36.7
|
0.3
|
|
CG2
|
A:THR230
|
5.0
|
36.7
|
0.3
|
|
Fluorine binding site 6 out
of 6 in 5qf6
Go back to
Fluorine Binding Sites List in 5qf6
Fluorine binding site 6 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000281B
 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_FMSOA000281B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:26.1
occ:0.30
|
F14
|
A:JNY401
|
0.0
|
26.1
|
0.3
|
|
F14
|
A:JNY401
|
0.0
|
26.1
|
0.3
|
|
C11
|
A:JNY401
|
1.2
|
53.8
|
0.3
|
|
C11
|
A:JNY401
|
1.2
|
53.8
|
0.3
|
|
F13
|
A:JNY401
|
1.8
|
32.5
|
0.3
|
|
F13
|
A:JNY401
|
1.8
|
32.5
|
0.3
|
|
F12
|
A:JNY401
|
1.8
|
30.7
|
0.3
|
|
F12
|
A:JNY401
|
1.8
|
30.7
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
C04
|
A:JNY401
|
2.3
|
25.6
|
0.3
|
|
C06
|
A:JNY401
|
2.7
|
41.6
|
0.3
|
|
C06
|
A:JNY401
|
2.7
|
41.6
|
0.3
|
|
HG21
|
A:VAL249
|
2.8
|
34.0
|
1.0
|
|
HA
|
A:VAL249
|
2.8
|
29.4
|
1.0
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
C05
|
A:JNY401
|
2.8
|
28.4
|
0.3
|
|
HE3
|
A:MET74
|
2.8
|
33.3
|
0.3
|
|
HE3
|
A:MET74
|
2.8
|
33.3
|
0.3
|
|
HG13
|
A:VAL249
|
2.9
|
34.4
|
1.0
|
|
HE3
|
A:MET74
|
2.9
|
31.4
|
0.2
|
|
HE3
|
A:MET74
|
2.9
|
31.4
|
0.2
|
|
HG2
|
A:GLU252
|
3.0
|
39.8
|
0.3
|
|
HG2
|
A:GLU252
|
3.0
|
39.8
|
0.3
|
|
HE2
|
A:MET74
|
3.0
|
31.4
|
0.2
|
|
HE2
|
A:MET74
|
3.0
|
31.4
|
0.2
|
|
N07
|
A:JNY401
|
3.1
|
18.8
|
0.3
|
|
N07
|
A:JNY401
|
3.1
|
18.8
|
0.3
|
|
HE2
|
A:MET74
|
3.1
|
33.3
|
0.3
|
|
HE2
|
A:MET74
|
3.1
|
33.3
|
0.3
|
|
HG2
|
A:GLU252
|
3.2
|
36.3
|
0.2
|
|
HG2
|
A:GLU252
|
3.2
|
36.3
|
0.2
|
|
HB3
|
A:GLU252
|
3.3
|
30.4
|
0.3
|
|
HB3
|
A:GLU252
|
3.3
|
30.4
|
0.3
|
|
CE
|
A:MET74
|
3.3
|
26.2
|
0.2
|
|
CE
|
A:MET74
|
3.3
|
26.2
|
0.2
|
|
HB3
|
A:GLU252
|
3.3
|
28.2
|
0.2
|
|
HB3
|
A:GLU252
|
3.3
|
28.2
|
0.2
|
|
CE
|
A:MET74
|
3.3
|
27.8
|
0.3
|
|
CE
|
A:MET74
|
3.3
|
27.8
|
0.3
|
|
C03
|
A:JNY401
|
3.4
|
29.4
|
0.3
|
|
C03
|
A:JNY401
|
3.4
|
29.4
|
0.3
|
|
HE1
|
A:MET74
|
3.5
|
31.4
|
0.2
|
|
HE1
|
A:MET74
|
3.5
|
31.4
|
0.2
|
|
HD12
|
A:LEU234
|
3.6
|
24.8
|
0.2
|
|
HD12
|
A:LEU234
|
3.6
|
24.8
|
0.2
|
|
HE1
|
A:MET74
|
3.6
|
33.3
|
0.3
|
|
HE1
|
A:MET74
|
3.6
|
33.3
|
0.3
|
|
H031
|
A:JNY401
|
3.6
|
35.3
|
0.3
|
|
H031
|
A:JNY401
|
3.6
|
35.3
|
0.3
|
|
CG2
|
A:VAL249
|
3.6
|
28.3
|
1.0
|
|
CA
|
A:VAL249
|
3.7
|
24.5
|
1.0
|
|
HD12
|
A:LEU234
|
3.7
|
54.8
|
0.3
|
|
HD12
|
A:LEU234
|
3.7
|
54.8
|
0.3
|
|
CG1
|
A:VAL249
|
3.7
|
28.6
|
1.0
|
|
CG
|
A:GLU252
|
3.8
|
33.1
|
0.3
|
|
CG
|
A:GLU252
|
3.8
|
33.1
|
0.3
|
|
HB2
|
A:GLU252
|
3.9
|
28.2
|
0.2
|
|
HB2
|
A:GLU252
|
3.9
|
28.2
|
0.2
|
|
CB
|
A:VAL249
|
3.9
|
27.7
|
1.0
|
|
CB
|
A:GLU252
|
3.9
|
23.5
|
0.2
|
|
CB
|
A:GLU252
|
3.9
|
23.5
|
0.2
|
|
CB
|
A:GLU252
|
3.9
|
25.3
|
0.3
|
|
CB
|
A:GLU252
|
3.9
|
25.3
|
0.3
|
|
CG
|
A:GLU252
|
3.9
|
30.2
|
0.2
|
|
CG
|
A:GLU252
|
3.9
|
30.2
|
0.2
|
|
HB2
|
A:GLU252
|
4.0
|
30.4
|
0.3
|
|
HB2
|
A:GLU252
|
4.0
|
30.4
|
0.3
|
|
HD11
|
A:LEU234
|
4.1
|
54.8
|
0.3
|
|
HD11
|
A:LEU234
|
4.1
|
54.8
|
0.3
|
|
HG22
|
A:VAL249
|
4.2
|
34.0
|
1.0
|
|
HG23
|
A:VAL249
|
4.2
|
34.0
|
1.0
|
|
HG22
|
A:THR230
|
4.2
|
20.7
|
0.2
|
|
HG22
|
A:THR230
|
4.2
|
20.7
|
0.2
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
C08
|
A:JNY401
|
4.2
|
21.9
|
0.3
|
|
HG3
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
HG3
|
A:GLU252
|
4.2
|
39.8
|
0.3
|
|
CD1
|
A:LEU234
|
4.2
|
45.6
|
0.3
|
|
CD1
|
A:LEU234
|
4.2
|
45.6
|
0.3
|
|
HG12
|
A:VAL249
|
4.3
|
34.4
|
1.0
|
|
HG11
|
A:VAL249
|
4.3
|
34.4
|
1.0
|
|
CD1
|
A:LEU234
|
4.3
|
20.6
|
0.2
|
|
CD1
|
A:LEU234
|
4.3
|
20.6
|
0.2
|
|
HD13
|
A:LEU234
|
4.4
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
4.4
|
54.8
|
0.3
|
|
HD13
|
A:LEU234
|
4.4
|
24.8
|
0.2
|
|
HD13
|
A:LEU234
|
4.4
|
24.8
|
0.2
|
|
HG22
|
A:THR230
|
4.4
|
44.0
|
0.3
|
|
HG22
|
A:THR230
|
4.4
|
44.0
|
0.3
|
|
HG3
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
HG3
|
A:GLU252
|
4.4
|
36.3
|
0.2
|
|
O
|
A:VAL249
|
4.4
|
24.9
|
1.0
|
|
O
|
A:LYS248
|
4.5
|
33.5
|
0.3
|
|
O
|
A:LYS248
|
4.5
|
33.5
|
0.3
|
|
HD11
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
HD11
|
A:LEU234
|
4.5
|
24.8
|
0.2
|
|
C02
|
A:JNY401
|
4.6
|
31.7
|
0.3
|
|
C02
|
A:JNY401
|
4.6
|
31.7
|
0.3
|
|
C
|
A:VAL249
|
4.6
|
21.9
|
1.0
|
|
N
|
A:VAL249
|
4.6
|
25.2
|
1.0
|
|
HG21
|
A:THR230
|
4.6
|
44.0
|
0.3
|
|
HG21
|
A:THR230
|
4.6
|
44.0
|
0.3
|
|
HG21
|
A:THR230
|
4.6
|
20.7
|
0.2
|
|
HG21
|
A:THR230
|
4.6
|
20.7
|
0.2
|
|
HB3
|
A:MET74
|
4.7
|
29.8
|
0.3
|
|
HB3
|
A:MET74
|
4.7
|
29.8
|
0.3
|
|
O
|
A:LYS248
|
4.7
|
19.7
|
0.2
|
|
O
|
A:LYS248
|
4.7
|
19.7
|
0.2
|
|
CG2
|
A:THR230
|
4.8
|
17.2
|
0.2
|
|
CG2
|
A:THR230
|
4.8
|
17.2
|
0.2
|
|
HB3
|
A:MET74
|
4.9
|
27.2
|
0.2
|
|
HB3
|
A:MET74
|
4.9
|
27.2
|
0.2
|
|
HB
|
A:VAL249
|
4.9
|
33.2
|
1.0
|
|
N10
|
A:JNY401
|
4.9
|
28.1
|
0.3
|
|
N10
|
A:JNY401
|
4.9
|
28.1
|
0.3
|
|
C
|
A:LYS248
|
4.9
|
25.2
|
0.3
|
|
C
|
A:LYS248
|
4.9
|
25.2
|
0.3
|
|
CD
|
A:GLU252
|
4.9
|
32.0
|
0.3
|
|
CD
|
A:GLU252
|
4.9
|
32.0
|
0.3
|
|
SD
|
A:MET74
|
4.9
|
38.6
|
0.3
|
|
SD
|
A:MET74
|
4.9
|
38.6
|
0.3
|
|
CG2
|
A:THR230
|
5.0
|
36.7
|
0.3
|
|
CG2
|
A:THR230
|
5.0
|
36.7
|
0.3
|
|
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 13:08:46 2024
|
