Chlorine in PDB 5qf2: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A, PDB code: 5qf2
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)
|
45.16 /
1.77
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.320,
90.320,
106.721,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
18.5 /
21
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A
(pdb code 5qf2). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A, PDB code: 5qf2:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 5qf2
Go back to
Chlorine Binding Sites List in 5qf2
Chlorine binding site 1 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:65.9
occ:0.20
|
CL12
|
A:JMA401
|
0.0
|
65.9
|
0.2
|
|
CL12
|
A:JMA401
|
0.0
|
65.9
|
0.2
|
|
C11
|
A:JMA401
|
1.6
|
51.0
|
0.2
|
|
C11
|
A:JMA401
|
1.6
|
51.0
|
0.2
|
|
HE2
|
A:PHE196
|
1.9
|
45.0
|
0.3
|
|
C13
|
A:JMA401
|
2.5
|
58.6
|
0.2
|
|
C13
|
A:JMA401
|
2.5
|
58.6
|
0.2
|
|
C10
|
A:JMA401
|
2.6
|
51.8
|
0.2
|
|
C10
|
A:JMA401
|
2.6
|
51.8
|
0.2
|
|
CE2
|
A:PHE196
|
2.6
|
37.5
|
0.3
|
|
HD2
|
A:PHE196
|
2.7
|
56.4
|
0.3
|
|
H101
|
A:JMA401
|
2.7
|
62.1
|
0.2
|
|
H101
|
A:JMA401
|
2.7
|
62.1
|
0.2
|
|
CL14
|
A:JMA401
|
2.9
|
59.9
|
0.2
|
|
CL14
|
A:JMA401
|
2.9
|
59.9
|
0.2
|
|
CD2
|
A:PHE196
|
3.0
|
47.0
|
0.3
|
|
OD1
|
A:ASN193
|
3.4
|
32.0
|
0.3
|
|
HB3
|
A:LEU192
|
3.4
|
36.7
|
1.0
|
|
HA
|
A:ASN193
|
3.5
|
44.4
|
0.2
|
|
HA
|
A:ASN193
|
3.5
|
44.4
|
0.2
|
|
CD2
|
A:PHE280
|
3.6
|
70.0
|
0.3
|
|
CD2
|
A:PHE280
|
3.6
|
70.0
|
0.3
|
|
HD2
|
A:PHE280
|
3.6
|
84.0
|
0.3
|
|
HD2
|
A:PHE280
|
3.6
|
84.0
|
0.3
|
|
HA
|
A:ASN193
|
3.6
|
37.5
|
0.3
|
|
HA
|
A:ASN193
|
3.6
|
36.8
|
0.3
|
|
HD2
|
A:PHE196
|
3.6
|
29.9
|
0.3
|
|
CE2
|
A:PHE280
|
3.7
|
68.9
|
0.3
|
|
CE2
|
A:PHE280
|
3.7
|
68.9
|
0.3
|
|
OD1
|
A:ASN193
|
3.8
|
57.2
|
0.2
|
|
OD1
|
A:ASN193
|
3.8
|
57.2
|
0.2
|
|
C15
|
A:JMA401
|
3.8
|
44.2
|
0.2
|
|
C15
|
A:JMA401
|
3.8
|
44.2
|
0.2
|
|
CZ
|
A:PHE196
|
3.8
|
46.5
|
0.3
|
|
HE2
|
A:PHE280
|
3.8
|
82.7
|
0.3
|
|
HE2
|
A:PHE280
|
3.8
|
82.7
|
0.3
|
|
C09
|
A:JMA401
|
3.8
|
51.1
|
0.2
|
|
C09
|
A:JMA401
|
3.8
|
51.1
|
0.2
|
|
HB2
|
A:ASN193
|
3.9
|
61.7
|
0.2
|
|
HB2
|
A:ASN193
|
3.9
|
61.7
|
0.2
|
|
HB2
|
A:LEU192
|
3.9
|
36.7
|
1.0
|
|
CG
|
A:PHE280
|
4.1
|
62.1
|
0.3
|
|
CG
|
A:PHE280
|
4.1
|
62.1
|
0.3
|
|
HZ
|
A:PHE196
|
4.1
|
55.8
|
0.3
|
|
N
|
A:ASN193
|
4.1
|
29.2
|
0.3
|
|
N
|
A:ASN193
|
4.1
|
39.1
|
0.2
|
|
N
|
A:ASN193
|
4.1
|
39.1
|
0.2
|
|
N
|
A:ASN193
|
4.1
|
29.0
|
0.3
|
|
CG
|
A:ASN193
|
4.1
|
25.3
|
0.3
|
|
CD2
|
A:PHE196
|
4.1
|
24.9
|
0.3
|
|
CB
|
A:LEU192
|
4.1
|
30.6
|
1.0
|
|
CA
|
A:ASN193
|
4.2
|
37.0
|
0.2
|
|
CA
|
A:ASN193
|
4.2
|
37.0
|
0.2
|
|
HE2
|
A:PHE196
|
4.2
|
36.9
|
0.3
|
|
C
|
A:LEU192
|
4.3
|
32.1
|
1.0
|
|
H
|
A:ASN193
|
4.3
|
35.1
|
0.3
|
|
CA
|
A:ASN193
|
4.3
|
31.3
|
0.3
|
|
CA
|
A:ASN193
|
4.3
|
30.7
|
0.3
|
|
CZ
|
A:PHE280
|
4.3
|
65.7
|
0.3
|
|
CZ
|
A:PHE280
|
4.3
|
65.7
|
0.3
|
|
H
|
A:ASN193
|
4.3
|
34.8
|
0.3
|
|
HB2
|
A:ASN193
|
4.3
|
38.1
|
0.3
|
|
CG
|
A:PHE196
|
4.3
|
22.1
|
0.3
|
|
C16
|
A:JMA401
|
4.3
|
55.8
|
0.2
|
|
C16
|
A:JMA401
|
4.3
|
55.8
|
0.2
|
|
H
|
A:ASN193
|
4.3
|
46.9
|
0.2
|
|
H
|
A:ASN193
|
4.3
|
46.9
|
0.2
|
|
CB
|
A:ASN193
|
4.3
|
51.4
|
0.2
|
|
CB
|
A:ASN193
|
4.3
|
51.4
|
0.2
|
|
HB3
|
A:PHE280
|
4.4
|
80.9
|
0.3
|
|
HB3
|
A:PHE280
|
4.4
|
80.9
|
0.3
|
|
CE2
|
A:PHE196
|
4.4
|
30.7
|
0.3
|
|
CG
|
A:ASN193
|
4.5
|
57.8
|
0.2
|
|
CG
|
A:ASN193
|
4.5
|
57.8
|
0.2
|
|
O
|
A:LEU192
|
4.5
|
31.0
|
1.0
|
|
CZ
|
A:PHE280
|
4.5
|
70.8
|
0.2
|
|
CZ
|
A:PHE280
|
4.5
|
70.8
|
0.2
|
|
CE1
|
A:PHE280
|
4.5
|
68.2
|
0.2
|
|
CE1
|
A:PHE280
|
4.5
|
68.2
|
0.2
|
|
HD13
|
A:LEU192
|
4.6
|
40.8
|
1.0
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
HB2
|
A:PHE280
|
4.6
|
80.9
|
0.3
|
|
HB2
|
A:PHE280
|
4.6
|
80.9
|
0.3
|
|
H151
|
A:JMA401
|
4.6
|
53.0
|
0.2
|
|
H151
|
A:JMA401
|
4.6
|
53.0
|
0.2
|
|
CB
|
A:PHE280
|
4.6
|
67.4
|
0.3
|
|
CB
|
A:PHE280
|
4.6
|
67.4
|
0.3
|
|
HE1
|
A:PHE280
|
4.7
|
81.8
|
0.2
|
|
HE1
|
A:PHE280
|
4.7
|
81.8
|
0.2
|
|
HZ
|
A:PHE280
|
4.7
|
85.0
|
0.2
|
|
HZ
|
A:PHE280
|
4.7
|
85.0
|
0.2
|
|
CE1
|
A:PHE280
|
4.7
|
67.3
|
0.3
|
|
CE1
|
A:PHE280
|
4.7
|
67.3
|
0.3
|
|
HB2
|
A:PHE196
|
4.7
|
27.5
|
0.3
|
|
HZ
|
A:PHE280
|
4.7
|
78.9
|
0.3
|
|
HZ
|
A:PHE280
|
4.7
|
78.9
|
0.3
|
|
CD1
|
A:PHE280
|
4.8
|
64.7
|
0.2
|
|
CD1
|
A:PHE280
|
4.8
|
64.7
|
0.2
|
|
O
|
A:ALA189
|
4.8
|
41.2
|
0.2
|
|
O
|
A:ALA189
|
4.8
|
41.2
|
0.2
|
|
CE2
|
A:PHE280
|
4.8
|
75.9
|
0.2
|
|
CE2
|
A:PHE280
|
4.8
|
75.9
|
0.2
|
|
HD21
|
A:ASN193
|
4.8
|
44.5
|
0.3
|
|
ND2
|
A:ASN193
|
4.8
|
37.0
|
0.3
|
|
CB
|
A:ASN193
|
4.8
|
31.7
|
0.3
|
|
CB
|
A:ASN193
|
4.8
|
31.0
|
0.3
|
|
CA
|
A:LEU192
|
4.9
|
28.6
|
1.0
|
|
HB2
|
A:PHE196
|
4.9
|
33.5
|
0.3
|
|
CE1
|
A:PHE196
|
4.9
|
24.9
|
0.3
|
|
O
|
A:ALA189
|
5.0
|
28.0
|
0.3
|
|
O
|
A:ALA189
|
5.0
|
28.0
|
0.3
|
|
CD2
|
A:PHE280
|
5.0
|
75.9
|
0.2
|
|
CD2
|
A:PHE280
|
5.0
|
75.9
|
0.2
|
|
Chlorine binding site 2 out
of 4 in 5qf2
Go back to
Chlorine Binding Sites List in 5qf2
Chlorine binding site 2 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:65.9
occ:0.20
|
CL12
|
A:JMA401
|
0.0
|
65.9
|
0.2
|
|
CL12
|
A:JMA401
|
0.0
|
65.9
|
0.2
|
|
C11
|
A:JMA401
|
1.6
|
51.0
|
0.2
|
|
C11
|
A:JMA401
|
1.6
|
51.0
|
0.2
|
|
HE2
|
A:PHE196
|
1.9
|
45.0
|
0.3
|
|
C13
|
A:JMA401
|
2.5
|
58.6
|
0.2
|
|
C13
|
A:JMA401
|
2.5
|
58.6
|
0.2
|
|
C10
|
A:JMA401
|
2.6
|
51.8
|
0.2
|
|
C10
|
A:JMA401
|
2.6
|
51.8
|
0.2
|
|
CE2
|
A:PHE196
|
2.6
|
37.5
|
0.3
|
|
HD2
|
A:PHE196
|
2.7
|
56.4
|
0.3
|
|
H101
|
A:JMA401
|
2.7
|
62.1
|
0.2
|
|
H101
|
A:JMA401
|
2.7
|
62.1
|
0.2
|
|
CL14
|
A:JMA401
|
2.9
|
59.9
|
0.2
|
|
CL14
|
A:JMA401
|
2.9
|
59.9
|
0.2
|
|
CD2
|
A:PHE196
|
3.0
|
47.0
|
0.3
|
|
OD1
|
A:ASN193
|
3.4
|
32.0
|
0.3
|
|
HB3
|
A:LEU192
|
3.4
|
36.7
|
1.0
|
|
HA
|
A:ASN193
|
3.5
|
44.4
|
0.2
|
|
HA
|
A:ASN193
|
3.5
|
44.4
|
0.2
|
|
CD2
|
A:PHE280
|
3.6
|
70.0
|
0.3
|
|
CD2
|
A:PHE280
|
3.6
|
70.0
|
0.3
|
|
HD2
|
A:PHE280
|
3.6
|
84.0
|
0.3
|
|
HD2
|
A:PHE280
|
3.6
|
84.0
|
0.3
|
|
HA
|
A:ASN193
|
3.6
|
37.5
|
0.3
|
|
HA
|
A:ASN193
|
3.6
|
36.8
|
0.3
|
|
HD2
|
A:PHE196
|
3.6
|
29.9
|
0.3
|
|
CE2
|
A:PHE280
|
3.7
|
68.9
|
0.3
|
|
CE2
|
A:PHE280
|
3.7
|
68.9
|
0.3
|
|
OD1
|
A:ASN193
|
3.8
|
57.2
|
0.2
|
|
OD1
|
A:ASN193
|
3.8
|
57.2
|
0.2
|
|
C15
|
A:JMA401
|
3.8
|
44.2
|
0.2
|
|
C15
|
A:JMA401
|
3.8
|
44.2
|
0.2
|
|
CZ
|
A:PHE196
|
3.8
|
46.5
|
0.3
|
|
HE2
|
A:PHE280
|
3.8
|
82.7
|
0.3
|
|
HE2
|
A:PHE280
|
3.8
|
82.7
|
0.3
|
|
C09
|
A:JMA401
|
3.8
|
51.1
|
0.2
|
|
C09
|
A:JMA401
|
3.8
|
51.1
|
0.2
|
|
HB2
|
A:ASN193
|
3.9
|
61.7
|
0.2
|
|
HB2
|
A:ASN193
|
3.9
|
61.7
|
0.2
|
|
HB2
|
A:LEU192
|
3.9
|
36.7
|
1.0
|
|
CG
|
A:PHE280
|
4.1
|
62.1
|
0.3
|
|
CG
|
A:PHE280
|
4.1
|
62.1
|
0.3
|
|
HZ
|
A:PHE196
|
4.1
|
55.8
|
0.3
|
|
N
|
A:ASN193
|
4.1
|
29.2
|
0.3
|
|
N
|
A:ASN193
|
4.1
|
39.1
|
0.2
|
|
N
|
A:ASN193
|
4.1
|
39.1
|
0.2
|
|
N
|
A:ASN193
|
4.1
|
29.0
|
0.3
|
|
CG
|
A:ASN193
|
4.1
|
25.3
|
0.3
|
|
CD2
|
A:PHE196
|
4.1
|
24.9
|
0.3
|
|
CB
|
A:LEU192
|
4.1
|
30.6
|
1.0
|
|
CA
|
A:ASN193
|
4.2
|
37.0
|
0.2
|
|
CA
|
A:ASN193
|
4.2
|
37.0
|
0.2
|
|
HE2
|
A:PHE196
|
4.2
|
36.9
|
0.3
|
|
C
|
A:LEU192
|
4.3
|
32.1
|
1.0
|
|
H
|
A:ASN193
|
4.3
|
35.1
|
0.3
|
|
CA
|
A:ASN193
|
4.3
|
31.3
|
0.3
|
|
CA
|
A:ASN193
|
4.3
|
30.7
|
0.3
|
|
CZ
|
A:PHE280
|
4.3
|
65.7
|
0.3
|
|
CZ
|
A:PHE280
|
4.3
|
65.7
|
0.3
|
|
H
|
A:ASN193
|
4.3
|
34.8
|
0.3
|
|
HB2
|
A:ASN193
|
4.3
|
38.1
|
0.3
|
|
CG
|
A:PHE196
|
4.3
|
22.1
|
0.3
|
|
C16
|
A:JMA401
|
4.3
|
55.8
|
0.2
|
|
C16
|
A:JMA401
|
4.3
|
55.8
|
0.2
|
|
H
|
A:ASN193
|
4.3
|
46.9
|
0.2
|
|
H
|
A:ASN193
|
4.3
|
46.9
|
0.2
|
|
CB
|
A:ASN193
|
4.3
|
51.4
|
0.2
|
|
CB
|
A:ASN193
|
4.3
|
51.4
|
0.2
|
|
HB3
|
A:PHE280
|
4.4
|
80.9
|
0.3
|
|
HB3
|
A:PHE280
|
4.4
|
80.9
|
0.3
|
|
CE2
|
A:PHE196
|
4.4
|
30.7
|
0.3
|
|
CG
|
A:ASN193
|
4.5
|
57.8
|
0.2
|
|
CG
|
A:ASN193
|
4.5
|
57.8
|
0.2
|
|
O
|
A:LEU192
|
4.5
|
31.0
|
1.0
|
|
CZ
|
A:PHE280
|
4.5
|
70.8
|
0.2
|
|
CZ
|
A:PHE280
|
4.5
|
70.8
|
0.2
|
|
CE1
|
A:PHE280
|
4.5
|
68.2
|
0.2
|
|
CE1
|
A:PHE280
|
4.5
|
68.2
|
0.2
|
|
HD13
|
A:LEU192
|
4.6
|
40.8
|
1.0
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
HB2
|
A:PHE280
|
4.6
|
80.9
|
0.3
|
|
HB2
|
A:PHE280
|
4.6
|
80.9
|
0.3
|
|
H151
|
A:JMA401
|
4.6
|
53.0
|
0.2
|
|
H151
|
A:JMA401
|
4.6
|
53.0
|
0.2
|
|
CB
|
A:PHE280
|
4.6
|
67.4
|
0.3
|
|
CB
|
A:PHE280
|
4.6
|
67.4
|
0.3
|
|
HE1
|
A:PHE280
|
4.7
|
81.8
|
0.2
|
|
HE1
|
A:PHE280
|
4.7
|
81.8
|
0.2
|
|
HZ
|
A:PHE280
|
4.7
|
85.0
|
0.2
|
|
HZ
|
A:PHE280
|
4.7
|
85.0
|
0.2
|
|
CE1
|
A:PHE280
|
4.7
|
67.3
|
0.3
|
|
CE1
|
A:PHE280
|
4.7
|
67.3
|
0.3
|
|
HB2
|
A:PHE196
|
4.7
|
27.5
|
0.3
|
|
HZ
|
A:PHE280
|
4.7
|
78.9
|
0.3
|
|
HZ
|
A:PHE280
|
4.7
|
78.9
|
0.3
|
|
CD1
|
A:PHE280
|
4.8
|
64.7
|
0.2
|
|
CD1
|
A:PHE280
|
4.8
|
64.7
|
0.2
|
|
O
|
A:ALA189
|
4.8
|
41.2
|
0.2
|
|
O
|
A:ALA189
|
4.8
|
41.2
|
0.2
|
|
CE2
|
A:PHE280
|
4.8
|
75.9
|
0.2
|
|
CE2
|
A:PHE280
|
4.8
|
75.9
|
0.2
|
|
HD21
|
A:ASN193
|
4.8
|
44.5
|
0.3
|
|
ND2
|
A:ASN193
|
4.8
|
37.0
|
0.3
|
|
CB
|
A:ASN193
|
4.8
|
31.7
|
0.3
|
|
CB
|
A:ASN193
|
4.8
|
31.0
|
0.3
|
|
CA
|
A:LEU192
|
4.9
|
28.6
|
1.0
|
|
HB2
|
A:PHE196
|
4.9
|
33.5
|
0.3
|
|
CE1
|
A:PHE196
|
4.9
|
24.9
|
0.3
|
|
O
|
A:ALA189
|
5.0
|
28.0
|
0.3
|
|
O
|
A:ALA189
|
5.0
|
28.0
|
0.3
|
|
CD2
|
A:PHE280
|
5.0
|
75.9
|
0.2
|
|
CD2
|
A:PHE280
|
5.0
|
75.9
|
0.2
|
|
Chlorine binding site 3 out
of 4 in 5qf2
Go back to
Chlorine Binding Sites List in 5qf2
Chlorine binding site 3 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:59.9
occ:0.20
|
CL14
|
A:JMA401
|
0.0
|
59.9
|
0.2
|
|
CL14
|
A:JMA401
|
0.0
|
59.9
|
0.2
|
|
HE2
|
A:PHE196
|
1.6
|
45.0
|
0.3
|
|
C13
|
A:JMA401
|
1.7
|
58.6
|
0.2
|
|
C13
|
A:JMA401
|
1.7
|
58.6
|
0.2
|
|
HZ
|
A:PHE196
|
1.8
|
55.8
|
0.3
|
|
CE2
|
A:PHE196
|
2.1
|
37.5
|
0.3
|
|
CZ
|
A:PHE196
|
2.2
|
46.5
|
0.3
|
|
HB3
|
A:PHE280
|
2.4
|
80.9
|
0.3
|
|
HB3
|
A:PHE280
|
2.4
|
80.9
|
0.3
|
|
HE2
|
A:PHE196
|
2.5
|
36.9
|
0.3
|
|
C15
|
A:JMA401
|
2.6
|
44.2
|
0.2
|
|
C15
|
A:JMA401
|
2.6
|
44.2
|
0.2
|
|
C11
|
A:JMA401
|
2.6
|
51.0
|
0.2
|
|
C11
|
A:JMA401
|
2.6
|
51.0
|
0.2
|
|
HD2
|
A:PHE280
|
2.7
|
84.0
|
0.3
|
|
HD2
|
A:PHE280
|
2.7
|
84.0
|
0.3
|
|
H151
|
A:JMA401
|
2.8
|
53.0
|
0.2
|
|
H151
|
A:JMA401
|
2.8
|
53.0
|
0.2
|
|
CL12
|
A:JMA401
|
2.9
|
65.9
|
0.2
|
|
CL12
|
A:JMA401
|
2.9
|
65.9
|
0.2
|
|
CE2
|
A:PHE196
|
3.0
|
30.7
|
0.3
|
|
HA2
|
A:GLY277
|
3.1
|
39.2
|
0.3
|
|
HA2
|
A:GLY277
|
3.1
|
39.2
|
0.3
|
|
CB
|
A:PHE280
|
3.1
|
67.4
|
0.3
|
|
CB
|
A:PHE280
|
3.1
|
67.4
|
0.3
|
|
CD2
|
A:PHE280
|
3.2
|
70.0
|
0.3
|
|
CD2
|
A:PHE280
|
3.2
|
70.0
|
0.3
|
|
HA2
|
A:GLY277
|
3.2
|
52.2
|
0.2
|
|
HA2
|
A:GLY277
|
3.2
|
52.2
|
0.2
|
|
HB2
|
A:PHE280
|
3.3
|
80.9
|
0.3
|
|
HB2
|
A:PHE280
|
3.3
|
80.9
|
0.3
|
|
CD2
|
A:PHE196
|
3.5
|
47.0
|
0.3
|
|
CG
|
A:PHE280
|
3.5
|
62.1
|
0.3
|
|
CG
|
A:PHE280
|
3.5
|
62.1
|
0.3
|
|
HB3
|
A:LEU192
|
3.6
|
36.7
|
1.0
|
|
CE1
|
A:PHE196
|
3.6
|
24.9
|
0.3
|
|
HB3
|
A:PHE280
|
3.6
|
83.3
|
0.2
|
|
HB3
|
A:PHE280
|
3.6
|
83.3
|
0.2
|
|
HD2
|
A:PHE280
|
3.7
|
91.0
|
0.2
|
|
HD2
|
A:PHE280
|
3.7
|
91.0
|
0.2
|
|
CD2
|
A:PHE196
|
3.7
|
24.9
|
0.3
|
|
HD2
|
A:PHE196
|
3.7
|
29.9
|
0.3
|
|
CZ
|
A:PHE196
|
3.8
|
39.5
|
0.3
|
|
CD2
|
A:PHE280
|
3.8
|
75.9
|
0.2
|
|
CD2
|
A:PHE280
|
3.8
|
75.9
|
0.2
|
|
HD13
|
A:LEU192
|
3.8
|
40.8
|
1.0
|
|
HZ
|
A:PHE196
|
3.8
|
47.3
|
0.3
|
|
C16
|
A:JMA401
|
3.9
|
55.8
|
0.2
|
|
C16
|
A:JMA401
|
3.9
|
55.8
|
0.2
|
|
O
|
A:GLY277
|
3.9
|
37.5
|
0.3
|
|
O
|
A:GLY277
|
3.9
|
37.5
|
0.3
|
|
HD2
|
A:PHE196
|
3.9
|
56.4
|
0.3
|
|
C10
|
A:JMA401
|
3.9
|
51.8
|
0.2
|
|
C10
|
A:JMA401
|
3.9
|
51.8
|
0.2
|
|
HD21
|
A:LEU192
|
3.9
|
47.1
|
1.0
|
|
CA
|
A:GLY277
|
3.9
|
32.6
|
0.3
|
|
CA
|
A:GLY277
|
3.9
|
32.6
|
0.3
|
|
HA3
|
A:GLY277
|
4.1
|
39.2
|
0.3
|
|
HA3
|
A:GLY277
|
4.1
|
39.2
|
0.3
|
|
CG
|
A:PHE280
|
4.1
|
70.0
|
0.2
|
|
CG
|
A:PHE280
|
4.1
|
70.0
|
0.2
|
|
HE1
|
A:PHE196
|
4.1
|
29.8
|
0.3
|
|
CA
|
A:GLY277
|
4.1
|
43.5
|
0.2
|
|
CA
|
A:GLY277
|
4.1
|
43.5
|
0.2
|
|
HA3
|
A:GLY277
|
4.2
|
52.2
|
0.2
|
|
HA3
|
A:GLY277
|
4.2
|
52.2
|
0.2
|
|
CE2
|
A:PHE280
|
4.2
|
75.9
|
0.2
|
|
CE2
|
A:PHE280
|
4.2
|
75.9
|
0.2
|
|
CE2
|
A:PHE280
|
4.3
|
68.9
|
0.3
|
|
CE2
|
A:PHE280
|
4.3
|
68.9
|
0.3
|
|
HE2
|
A:PHE196
|
4.3
|
46.0
|
0.2
|
|
HE2
|
A:PHE196
|
4.3
|
46.0
|
0.2
|
|
CB
|
A:PHE280
|
4.3
|
69.4
|
0.2
|
|
CB
|
A:PHE280
|
4.3
|
69.4
|
0.2
|
|
CE2
|
A:PHE196
|
4.3
|
38.4
|
0.2
|
|
CE2
|
A:PHE196
|
4.3
|
38.4
|
0.2
|
|
C09
|
A:JMA401
|
4.4
|
51.1
|
0.2
|
|
C09
|
A:JMA401
|
4.4
|
51.1
|
0.2
|
|
C
|
A:GLY277
|
4.4
|
32.4
|
0.3
|
|
C
|
A:GLY277
|
4.4
|
32.4
|
0.3
|
|
O
|
A:GLY277
|
4.4
|
55.3
|
0.2
|
|
O
|
A:GLY277
|
4.4
|
55.3
|
0.2
|
|
CA
|
A:PHE280
|
4.4
|
65.0
|
0.3
|
|
CA
|
A:PHE280
|
4.4
|
65.0
|
0.3
|
|
HE2
|
A:PHE280
|
4.5
|
91.1
|
0.2
|
|
HE2
|
A:PHE280
|
4.5
|
91.1
|
0.2
|
|
HG23
|
A:ILE281
|
4.5
|
91.3
|
0.2
|
|
HG23
|
A:ILE281
|
4.5
|
91.3
|
0.2
|
|
CG
|
A:PHE196
|
4.5
|
22.1
|
0.3
|
|
CB
|
A:LEU192
|
4.5
|
30.6
|
1.0
|
|
HE2
|
A:PHE280
|
4.5
|
82.7
|
0.3
|
|
HE2
|
A:PHE280
|
4.5
|
82.7
|
0.3
|
|
CD1
|
A:PHE196
|
4.5
|
28.2
|
0.3
|
|
H
|
A:PHE280
|
4.5
|
78.9
|
0.3
|
|
H
|
A:PHE280
|
4.5
|
78.9
|
0.3
|
|
H
|
A:ILE281
|
4.6
|
76.9
|
0.3
|
|
H
|
A:ILE281
|
4.6
|
76.9
|
0.3
|
|
CZ
|
A:PHE196
|
4.6
|
30.4
|
0.2
|
|
CZ
|
A:PHE196
|
4.6
|
30.4
|
0.2
|
|
CD1
|
A:PHE280
|
4.6
|
64.7
|
0.2
|
|
CD1
|
A:PHE280
|
4.6
|
64.7
|
0.2
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
C
|
A:PHE280
|
4.7
|
72.5
|
0.3
|
|
C
|
A:PHE280
|
4.7
|
72.5
|
0.3
|
|
HB2
|
A:PHE280
|
4.7
|
83.3
|
0.2
|
|
HB2
|
A:PHE280
|
4.7
|
83.3
|
0.2
|
|
CD1
|
A:LEU192
|
4.7
|
34.0
|
1.0
|
|
HZ
|
A:PHE196
|
4.7
|
36.5
|
0.2
|
|
HZ
|
A:PHE196
|
4.7
|
36.5
|
0.2
|
|
N
|
A:ILE281
|
4.7
|
64.1
|
0.3
|
|
N
|
A:ILE281
|
4.7
|
64.1
|
0.3
|
|
H101
|
A:JMA401
|
4.7
|
62.1
|
0.2
|
|
H101
|
A:JMA401
|
4.7
|
62.1
|
0.2
|
|
CD2
|
A:PHE196
|
4.7
|
33.6
|
0.2
|
|
CD2
|
A:PHE196
|
4.7
|
33.6
|
0.2
|
|
CZ
|
A:PHE280
|
4.8
|
70.8
|
0.2
|
|
CZ
|
A:PHE280
|
4.8
|
70.8
|
0.2
|
|
HB2
|
A:LEU192
|
4.8
|
36.7
|
1.0
|
|
C
|
A:GLY277
|
4.8
|
42.4
|
0.2
|
|
C
|
A:GLY277
|
4.8
|
42.4
|
0.2
|
|
CD2
|
A:LEU192
|
4.8
|
39.3
|
1.0
|
|
CG
|
A:PHE196
|
4.8
|
29.5
|
0.3
|
|
CE1
|
A:PHE196
|
4.9
|
43.7
|
0.3
|
|
CG
|
A:LEU192
|
4.9
|
36.1
|
1.0
|
|
N
|
A:PHE280
|
4.9
|
65.7
|
0.3
|
|
N
|
A:PHE280
|
4.9
|
65.7
|
0.3
|
|
HD2
|
A:PHE196
|
4.9
|
40.4
|
0.2
|
|
HD2
|
A:PHE196
|
4.9
|
40.4
|
0.2
|
|
CE1
|
A:PHE280
|
5.0
|
68.2
|
0.2
|
|
CE1
|
A:PHE280
|
5.0
|
68.2
|
0.2
|
|
O
|
A:GLU276
|
5.0
|
34.8
|
0.3
|
|
Chlorine binding site 4 out
of 4 in 5qf2
Go back to
Chlorine Binding Sites List in 5qf2
Chlorine binding site 4 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000187A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:59.9
occ:0.20
|
CL14
|
A:JMA401
|
0.0
|
59.9
|
0.2
|
|
CL14
|
A:JMA401
|
0.0
|
59.9
|
0.2
|
|
HE2
|
A:PHE196
|
1.6
|
45.0
|
0.3
|
|
C13
|
A:JMA401
|
1.7
|
58.6
|
0.2
|
|
C13
|
A:JMA401
|
1.7
|
58.6
|
0.2
|
|
HZ
|
A:PHE196
|
1.8
|
55.8
|
0.3
|
|
CE2
|
A:PHE196
|
2.1
|
37.5
|
0.3
|
|
CZ
|
A:PHE196
|
2.2
|
46.5
|
0.3
|
|
HB3
|
A:PHE280
|
2.4
|
80.9
|
0.3
|
|
HB3
|
A:PHE280
|
2.4
|
80.9
|
0.3
|
|
HE2
|
A:PHE196
|
2.5
|
36.9
|
0.3
|
|
C15
|
A:JMA401
|
2.6
|
44.2
|
0.2
|
|
C15
|
A:JMA401
|
2.6
|
44.2
|
0.2
|
|
C11
|
A:JMA401
|
2.6
|
51.0
|
0.2
|
|
C11
|
A:JMA401
|
2.6
|
51.0
|
0.2
|
|
HD2
|
A:PHE280
|
2.7
|
84.0
|
0.3
|
|
HD2
|
A:PHE280
|
2.7
|
84.0
|
0.3
|
|
H151
|
A:JMA401
|
2.8
|
53.0
|
0.2
|
|
H151
|
A:JMA401
|
2.8
|
53.0
|
0.2
|
|
CL12
|
A:JMA401
|
2.9
|
65.9
|
0.2
|
|
CL12
|
A:JMA401
|
2.9
|
65.9
|
0.2
|
|
CE2
|
A:PHE196
|
3.0
|
30.7
|
0.3
|
|
HA2
|
A:GLY277
|
3.1
|
39.2
|
0.3
|
|
HA2
|
A:GLY277
|
3.1
|
39.2
|
0.3
|
|
CB
|
A:PHE280
|
3.1
|
67.4
|
0.3
|
|
CB
|
A:PHE280
|
3.1
|
67.4
|
0.3
|
|
CD2
|
A:PHE280
|
3.2
|
70.0
|
0.3
|
|
CD2
|
A:PHE280
|
3.2
|
70.0
|
0.3
|
|
HA2
|
A:GLY277
|
3.2
|
52.2
|
0.2
|
|
HA2
|
A:GLY277
|
3.2
|
52.2
|
0.2
|
|
HB2
|
A:PHE280
|
3.3
|
80.9
|
0.3
|
|
HB2
|
A:PHE280
|
3.3
|
80.9
|
0.3
|
|
CD2
|
A:PHE196
|
3.5
|
47.0
|
0.3
|
|
CG
|
A:PHE280
|
3.5
|
62.1
|
0.3
|
|
CG
|
A:PHE280
|
3.5
|
62.1
|
0.3
|
|
HB3
|
A:LEU192
|
3.6
|
36.7
|
1.0
|
|
CE1
|
A:PHE196
|
3.6
|
24.9
|
0.3
|
|
HB3
|
A:PHE280
|
3.6
|
83.3
|
0.2
|
|
HB3
|
A:PHE280
|
3.6
|
83.3
|
0.2
|
|
HD2
|
A:PHE280
|
3.7
|
91.0
|
0.2
|
|
HD2
|
A:PHE280
|
3.7
|
91.0
|
0.2
|
|
CD2
|
A:PHE196
|
3.7
|
24.9
|
0.3
|
|
HD2
|
A:PHE196
|
3.7
|
29.9
|
0.3
|
|
CZ
|
A:PHE196
|
3.8
|
39.5
|
0.3
|
|
CD2
|
A:PHE280
|
3.8
|
75.9
|
0.2
|
|
CD2
|
A:PHE280
|
3.8
|
75.9
|
0.2
|
|
HD13
|
A:LEU192
|
3.8
|
40.8
|
1.0
|
|
HZ
|
A:PHE196
|
3.8
|
47.3
|
0.3
|
|
C16
|
A:JMA401
|
3.9
|
55.8
|
0.2
|
|
C16
|
A:JMA401
|
3.9
|
55.8
|
0.2
|
|
O
|
A:GLY277
|
3.9
|
37.5
|
0.3
|
|
O
|
A:GLY277
|
3.9
|
37.5
|
0.3
|
|
HD2
|
A:PHE196
|
3.9
|
56.4
|
0.3
|
|
C10
|
A:JMA401
|
3.9
|
51.8
|
0.2
|
|
C10
|
A:JMA401
|
3.9
|
51.8
|
0.2
|
|
HD21
|
A:LEU192
|
3.9
|
47.1
|
1.0
|
|
CA
|
A:GLY277
|
3.9
|
32.6
|
0.3
|
|
CA
|
A:GLY277
|
3.9
|
32.6
|
0.3
|
|
HA3
|
A:GLY277
|
4.1
|
39.2
|
0.3
|
|
HA3
|
A:GLY277
|
4.1
|
39.2
|
0.3
|
|
CG
|
A:PHE280
|
4.1
|
70.0
|
0.2
|
|
CG
|
A:PHE280
|
4.1
|
70.0
|
0.2
|
|
HE1
|
A:PHE196
|
4.1
|
29.8
|
0.3
|
|
CA
|
A:GLY277
|
4.1
|
43.5
|
0.2
|
|
CA
|
A:GLY277
|
4.1
|
43.5
|
0.2
|
|
HA3
|
A:GLY277
|
4.2
|
52.2
|
0.2
|
|
HA3
|
A:GLY277
|
4.2
|
52.2
|
0.2
|
|
CE2
|
A:PHE280
|
4.2
|
75.9
|
0.2
|
|
CE2
|
A:PHE280
|
4.2
|
75.9
|
0.2
|
|
CE2
|
A:PHE280
|
4.3
|
68.9
|
0.3
|
|
CE2
|
A:PHE280
|
4.3
|
68.9
|
0.3
|
|
HE2
|
A:PHE196
|
4.3
|
46.0
|
0.2
|
|
HE2
|
A:PHE196
|
4.3
|
46.0
|
0.2
|
|
CB
|
A:PHE280
|
4.3
|
69.4
|
0.2
|
|
CB
|
A:PHE280
|
4.3
|
69.4
|
0.2
|
|
CE2
|
A:PHE196
|
4.3
|
38.4
|
0.2
|
|
CE2
|
A:PHE196
|
4.3
|
38.4
|
0.2
|
|
C09
|
A:JMA401
|
4.4
|
51.1
|
0.2
|
|
C09
|
A:JMA401
|
4.4
|
51.1
|
0.2
|
|
C
|
A:GLY277
|
4.4
|
32.4
|
0.3
|
|
C
|
A:GLY277
|
4.4
|
32.4
|
0.3
|
|
O
|
A:GLY277
|
4.4
|
55.3
|
0.2
|
|
O
|
A:GLY277
|
4.4
|
55.3
|
0.2
|
|
CA
|
A:PHE280
|
4.4
|
65.0
|
0.3
|
|
CA
|
A:PHE280
|
4.4
|
65.0
|
0.3
|
|
HE2
|
A:PHE280
|
4.5
|
91.1
|
0.2
|
|
HE2
|
A:PHE280
|
4.5
|
91.1
|
0.2
|
|
HG23
|
A:ILE281
|
4.5
|
91.3
|
0.2
|
|
HG23
|
A:ILE281
|
4.5
|
91.3
|
0.2
|
|
CG
|
A:PHE196
|
4.5
|
22.1
|
0.3
|
|
CB
|
A:LEU192
|
4.5
|
30.6
|
1.0
|
|
HE2
|
A:PHE280
|
4.5
|
82.7
|
0.3
|
|
HE2
|
A:PHE280
|
4.5
|
82.7
|
0.3
|
|
CD1
|
A:PHE196
|
4.5
|
28.2
|
0.3
|
|
H
|
A:PHE280
|
4.5
|
78.9
|
0.3
|
|
H
|
A:PHE280
|
4.5
|
78.9
|
0.3
|
|
H
|
A:ILE281
|
4.6
|
76.9
|
0.3
|
|
H
|
A:ILE281
|
4.6
|
76.9
|
0.3
|
|
CZ
|
A:PHE196
|
4.6
|
30.4
|
0.2
|
|
CZ
|
A:PHE196
|
4.6
|
30.4
|
0.2
|
|
CD1
|
A:PHE280
|
4.6
|
64.7
|
0.2
|
|
CD1
|
A:PHE280
|
4.6
|
64.7
|
0.2
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
CD1
|
A:PHE280
|
4.6
|
69.5
|
0.3
|
|
C
|
A:PHE280
|
4.7
|
72.5
|
0.3
|
|
C
|
A:PHE280
|
4.7
|
72.5
|
0.3
|
|
HB2
|
A:PHE280
|
4.7
|
83.3
|
0.2
|
|
HB2
|
A:PHE280
|
4.7
|
83.3
|
0.2
|
|
CD1
|
A:LEU192
|
4.7
|
34.0
|
1.0
|
|
HZ
|
A:PHE196
|
4.7
|
36.5
|
0.2
|
|
HZ
|
A:PHE196
|
4.7
|
36.5
|
0.2
|
|
N
|
A:ILE281
|
4.7
|
64.1
|
0.3
|
|
N
|
A:ILE281
|
4.7
|
64.1
|
0.3
|
|
H101
|
A:JMA401
|
4.7
|
62.1
|
0.2
|
|
H101
|
A:JMA401
|
4.7
|
62.1
|
0.2
|
|
CD2
|
A:PHE196
|
4.7
|
33.6
|
0.2
|
|
CD2
|
A:PHE196
|
4.7
|
33.6
|
0.2
|
|
CZ
|
A:PHE280
|
4.8
|
70.8
|
0.2
|
|
CZ
|
A:PHE280
|
4.8
|
70.8
|
0.2
|
|
HB2
|
A:LEU192
|
4.8
|
36.7
|
1.0
|
|
C
|
A:GLY277
|
4.8
|
42.4
|
0.2
|
|
C
|
A:GLY277
|
4.8
|
42.4
|
0.2
|
|
CD2
|
A:LEU192
|
4.8
|
39.3
|
1.0
|
|
CG
|
A:PHE196
|
4.8
|
29.5
|
0.3
|
|
CE1
|
A:PHE196
|
4.9
|
43.7
|
0.3
|
|
CG
|
A:LEU192
|
4.9
|
36.1
|
1.0
|
|
N
|
A:PHE280
|
4.9
|
65.7
|
0.3
|
|
N
|
A:PHE280
|
4.9
|
65.7
|
0.3
|
|
HD2
|
A:PHE196
|
4.9
|
40.4
|
0.2
|
|
HD2
|
A:PHE196
|
4.9
|
40.4
|
0.2
|
|
CE1
|
A:PHE280
|
5.0
|
68.2
|
0.2
|
|
CE1
|
A:PHE280
|
5.0
|
68.2
|
0.2
|
|
O
|
A:GLU276
|
5.0
|
34.8
|
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: Fri Jul 26 15:33:07 2024
|
