Chlorine in PDB 5qej: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B, PDB code: 5qej
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)
|
62.92 /
1.92
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.029,
90.029,
106.524,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
20.1 /
24.2
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B
(pdb code 5qej). 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_FMSOA001247B, PDB code: 5qej:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 5qej
Go back to
Chlorine Binding Sites List in 5qej
Chlorine binding site 1 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B
 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_FMSOA001247B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:72.6
occ:0.20
|
CL07
|
A:JKP401
|
0.0
|
72.6
|
0.2
|
|
CL07
|
A:JKP401
|
0.0
|
72.6
|
0.2
|
|
C06
|
A:JKP401
|
1.7
|
57.7
|
0.2
|
|
C06
|
A:JKP401
|
1.7
|
57.7
|
0.2
|
|
O
|
A:HOH582
|
1.7
|
60.5
|
1.0
|
|
HB3
|
A:ARG238
|
2.4
|
42.4
|
0.2
|
|
HB3
|
A:ARG238
|
2.4
|
42.4
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
H
|
A:LYS239
|
2.6
|
51.3
|
0.2
|
|
H
|
A:LYS239
|
2.6
|
51.3
|
0.2
|
|
HB3
|
A:ARG238
|
2.6
|
42.2
|
0.3
|
|
HB3
|
A:ARG238
|
2.6
|
42.2
|
0.3
|
|
C05
|
A:JKP401
|
2.7
|
29.2
|
0.2
|
|
C05
|
A:JKP401
|
2.7
|
29.2
|
0.2
|
|
H
|
A:LYS239
|
2.8
|
49.2
|
0.3
|
|
H
|
A:LYS239
|
2.8
|
49.2
|
0.3
|
|
H051
|
A:JKP401
|
2.8
|
35.1
|
0.2
|
|
H051
|
A:JKP401
|
2.8
|
35.1
|
0.2
|
|
H
|
A:ASP240
|
2.9
|
67.3
|
0.2
|
|
H
|
A:ASP240
|
2.9
|
67.3
|
0.2
|
|
HG2
|
A:ARG238
|
3.0
|
54.4
|
0.3
|
|
HG2
|
A:ARG238
|
3.0
|
54.4
|
0.3
|
|
HG2
|
A:ARG238
|
3.0
|
55.2
|
0.2
|
|
HG2
|
A:ARG238
|
3.0
|
55.2
|
0.2
|
|
HD3
|
A:ARG238
|
3.0
|
31.5
|
0.3
|
|
HD3
|
A:ARG238
|
3.0
|
31.5
|
0.3
|
|
H
|
A:ASP240
|
3.0
|
66.8
|
0.3
|
|
H
|
A:ASP240
|
3.0
|
66.8
|
0.3
|
|
HB2
|
A:LYS239
|
3.1
|
53.4
|
0.2
|
|
HB2
|
A:LYS239
|
3.1
|
53.4
|
0.2
|
|
CB
|
A:ARG238
|
3.3
|
35.3
|
0.2
|
|
CB
|
A:ARG238
|
3.3
|
35.3
|
0.2
|
|
CB
|
A:ARG238
|
3.3
|
35.2
|
0.3
|
|
CB
|
A:ARG238
|
3.3
|
35.2
|
0.3
|
|
N
|
A:LYS239
|
3.3
|
42.8
|
0.2
|
|
N
|
A:LYS239
|
3.3
|
42.8
|
0.2
|
|
CG
|
A:ARG238
|
3.4
|
45.3
|
0.3
|
|
CG
|
A:ARG238
|
3.4
|
45.3
|
0.3
|
|
HA
|
A:ARG238
|
3.4
|
47.4
|
0.2
|
|
HA
|
A:ARG238
|
3.4
|
47.4
|
0.2
|
|
HA
|
A:ARG238
|
3.5
|
41.5
|
0.3
|
|
HA
|
A:ARG238
|
3.5
|
41.5
|
0.3
|
|
N
|
A:LYS239
|
3.5
|
41.0
|
0.3
|
|
N
|
A:LYS239
|
3.5
|
41.0
|
0.3
|
|
HG
|
A:SER243
|
3.6
|
64.5
|
0.2
|
|
HG
|
A:SER243
|
3.6
|
64.5
|
0.2
|
|
CG
|
A:ARG238
|
3.6
|
46.0
|
0.2
|
|
CG
|
A:ARG238
|
3.6
|
46.0
|
0.2
|
|
HB2
|
A:LYS239
|
3.7
|
57.0
|
0.3
|
|
HB2
|
A:LYS239
|
3.7
|
57.0
|
0.3
|
|
CD
|
A:ARG238
|
3.7
|
26.2
|
0.3
|
|
CD
|
A:ARG238
|
3.7
|
26.2
|
0.3
|
|
C09
|
A:JKP401
|
3.8
|
36.6
|
0.2
|
|
C09
|
A:JKP401
|
3.8
|
36.6
|
0.2
|
|
HG
|
A:SER243
|
3.8
|
61.4
|
0.3
|
|
HG
|
A:SER243
|
3.8
|
61.4
|
0.3
|
|
CA
|
A:ARG238
|
3.8
|
34.6
|
0.3
|
|
CA
|
A:ARG238
|
3.8
|
34.6
|
0.3
|
|
CB
|
A:LYS239
|
3.8
|
44.5
|
0.2
|
|
CB
|
A:LYS239
|
3.8
|
44.5
|
0.2
|
|
N
|
A:ASP240
|
3.9
|
56.0
|
0.2
|
|
N
|
A:ASP240
|
3.9
|
56.0
|
0.2
|
|
CA
|
A:ARG238
|
3.9
|
39.5
|
0.2
|
|
CA
|
A:ARG238
|
3.9
|
39.5
|
0.2
|
|
C04
|
A:JKP401
|
3.9
|
34.1
|
0.2
|
|
C04
|
A:JKP401
|
3.9
|
34.1
|
0.2
|
|
HB3
|
A:LYS239
|
4.0
|
53.4
|
0.2
|
|
HB3
|
A:LYS239
|
4.0
|
53.4
|
0.2
|
|
HB2
|
A:ARG238
|
4.0
|
42.4
|
0.2
|
|
HB2
|
A:ARG238
|
4.0
|
42.4
|
0.2
|
|
N
|
A:ASP240
|
4.0
|
55.6
|
0.3
|
|
N
|
A:ASP240
|
4.0
|
55.6
|
0.3
|
|
CA
|
A:LYS239
|
4.1
|
48.8
|
0.2
|
|
CA
|
A:LYS239
|
4.1
|
48.8
|
0.2
|
|
C
|
A:ARG238
|
4.1
|
48.0
|
0.2
|
|
C
|
A:ARG238
|
4.1
|
48.0
|
0.2
|
|
HD3
|
A:ARG238
|
4.1
|
63.3
|
0.2
|
|
HD3
|
A:ARG238
|
4.1
|
63.3
|
0.2
|
|
C
|
A:ARG238
|
4.1
|
47.6
|
0.3
|
|
C
|
A:ARG238
|
4.1
|
47.6
|
0.3
|
|
HB2
|
A:ARG238
|
4.1
|
42.2
|
0.3
|
|
HB2
|
A:ARG238
|
4.1
|
42.2
|
0.3
|
|
HB3
|
A:ASP240
|
4.2
|
42.5
|
0.3
|
|
HB3
|
A:ASP240
|
4.2
|
42.5
|
0.3
|
|
HB3
|
A:ASP240
|
4.3
|
45.8
|
0.2
|
|
HB3
|
A:ASP240
|
4.3
|
45.8
|
0.2
|
|
OG
|
A:SER243
|
4.3
|
53.8
|
0.2
|
|
OG
|
A:SER243
|
4.3
|
53.8
|
0.2
|
|
C11
|
A:JKP401
|
4.4
|
34.8
|
0.2
|
|
C11
|
A:JKP401
|
4.4
|
34.8
|
0.2
|
|
HD2
|
A:ARG238
|
4.4
|
31.5
|
0.3
|
|
HD2
|
A:ARG238
|
4.4
|
31.5
|
0.3
|
|
CD
|
A:ARG238
|
4.4
|
52.8
|
0.2
|
|
CD
|
A:ARG238
|
4.4
|
52.8
|
0.2
|
|
HG3
|
A:ARG238
|
4.4
|
54.4
|
0.3
|
|
HG3
|
A:ARG238
|
4.4
|
54.4
|
0.3
|
|
HG3
|
A:ARG238
|
4.4
|
55.2
|
0.2
|
|
HG3
|
A:ARG238
|
4.4
|
55.2
|
0.2
|
|
CA
|
A:LYS239
|
4.4
|
41.4
|
0.3
|
|
CA
|
A:LYS239
|
4.4
|
41.4
|
0.3
|
|
CB
|
A:LYS239
|
4.4
|
47.5
|
0.3
|
|
CB
|
A:LYS239
|
4.4
|
47.5
|
0.3
|
|
OG
|
A:SER243
|
4.5
|
51.1
|
0.3
|
|
OG
|
A:SER243
|
4.5
|
51.1
|
0.3
|
|
C
|
A:LYS239
|
4.6
|
44.9
|
0.2
|
|
C
|
A:LYS239
|
4.6
|
44.9
|
0.2
|
|
NE
|
A:ARG238
|
4.6
|
34.6
|
0.3
|
|
NE
|
A:ARG238
|
4.6
|
34.6
|
0.3
|
|
HG3
|
A:LYS239
|
4.6
|
35.9
|
0.3
|
|
HG3
|
A:LYS239
|
4.6
|
35.9
|
0.3
|
|
NE
|
A:ARG238
|
4.7
|
46.5
|
0.2
|
|
NE
|
A:ARG238
|
4.7
|
46.5
|
0.2
|
|
C
|
A:LYS239
|
4.8
|
40.5
|
0.3
|
|
C
|
A:LYS239
|
4.8
|
40.5
|
0.3
|
|
HE
|
A:ARG238
|
4.8
|
41.6
|
0.3
|
|
HE
|
A:ARG238
|
4.8
|
41.6
|
0.3
|
|
O
|
A:ASP240
|
4.9
|
49.2
|
0.3
|
|
O
|
A:ASP240
|
4.9
|
49.2
|
0.3
|
|
CA
|
A:ASP240
|
4.9
|
38.7
|
0.2
|
|
CA
|
A:ASP240
|
4.9
|
38.7
|
0.2
|
|
O
|
A:ASP240
|
4.9
|
50.0
|
0.2
|
|
O
|
A:ASP240
|
4.9
|
50.0
|
0.2
|
|
CB
|
A:ASP240
|
5.0
|
35.4
|
0.3
|
|
CB
|
A:ASP240
|
5.0
|
35.4
|
0.3
|
|
CA
|
A:ASP240
|
5.0
|
43.8
|
0.3
|
|
CA
|
A:ASP240
|
5.0
|
43.8
|
0.3
|
|
HA
|
A:LYS239
|
5.0
|
58.5
|
0.2
|
|
HA
|
A:LYS239
|
5.0
|
58.5
|
0.2
|
|
HE
|
A:ARG238
|
5.0
|
55.8
|
0.2
|
|
HE
|
A:ARG238
|
5.0
|
55.8
|
0.2
|
|
HD3
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
HD3
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
HB3
|
A:SER243
|
5.0
|
65.0
|
0.2
|
|
HB3
|
A:SER243
|
5.0
|
65.0
|
0.2
|
|
HD2
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
HD2
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
Chlorine binding site 2 out
of 4 in 5qej
Go back to
Chlorine Binding Sites List in 5qej
Chlorine binding site 2 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B
 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_FMSOA001247B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:72.6
occ:0.20
|
CL07
|
A:JKP401
|
0.0
|
72.6
|
0.2
|
|
CL07
|
A:JKP401
|
0.0
|
72.6
|
0.2
|
|
C06
|
A:JKP401
|
1.7
|
57.7
|
0.2
|
|
C06
|
A:JKP401
|
1.7
|
57.7
|
0.2
|
|
O
|
A:HOH582
|
1.7
|
60.5
|
1.0
|
|
HB3
|
A:ARG238
|
2.4
|
42.4
|
0.2
|
|
HB3
|
A:ARG238
|
2.4
|
42.4
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
H
|
A:LYS239
|
2.6
|
51.3
|
0.2
|
|
H
|
A:LYS239
|
2.6
|
51.3
|
0.2
|
|
HB3
|
A:ARG238
|
2.6
|
42.2
|
0.3
|
|
HB3
|
A:ARG238
|
2.6
|
42.2
|
0.3
|
|
C05
|
A:JKP401
|
2.7
|
29.2
|
0.2
|
|
C05
|
A:JKP401
|
2.7
|
29.2
|
0.2
|
|
H
|
A:LYS239
|
2.8
|
49.2
|
0.3
|
|
H
|
A:LYS239
|
2.8
|
49.2
|
0.3
|
|
H051
|
A:JKP401
|
2.8
|
35.1
|
0.2
|
|
H051
|
A:JKP401
|
2.8
|
35.1
|
0.2
|
|
H
|
A:ASP240
|
2.9
|
67.3
|
0.2
|
|
H
|
A:ASP240
|
2.9
|
67.3
|
0.2
|
|
HG2
|
A:ARG238
|
3.0
|
54.4
|
0.3
|
|
HG2
|
A:ARG238
|
3.0
|
54.4
|
0.3
|
|
HG2
|
A:ARG238
|
3.0
|
55.2
|
0.2
|
|
HG2
|
A:ARG238
|
3.0
|
55.2
|
0.2
|
|
HD3
|
A:ARG238
|
3.0
|
31.5
|
0.3
|
|
HD3
|
A:ARG238
|
3.0
|
31.5
|
0.3
|
|
H
|
A:ASP240
|
3.0
|
66.8
|
0.3
|
|
H
|
A:ASP240
|
3.0
|
66.8
|
0.3
|
|
HB2
|
A:LYS239
|
3.1
|
53.4
|
0.2
|
|
HB2
|
A:LYS239
|
3.1
|
53.4
|
0.2
|
|
CB
|
A:ARG238
|
3.3
|
35.3
|
0.2
|
|
CB
|
A:ARG238
|
3.3
|
35.3
|
0.2
|
|
CB
|
A:ARG238
|
3.3
|
35.2
|
0.3
|
|
CB
|
A:ARG238
|
3.3
|
35.2
|
0.3
|
|
N
|
A:LYS239
|
3.3
|
42.8
|
0.2
|
|
N
|
A:LYS239
|
3.3
|
42.8
|
0.2
|
|
CG
|
A:ARG238
|
3.4
|
45.3
|
0.3
|
|
CG
|
A:ARG238
|
3.4
|
45.3
|
0.3
|
|
HA
|
A:ARG238
|
3.4
|
47.4
|
0.2
|
|
HA
|
A:ARG238
|
3.4
|
47.4
|
0.2
|
|
HA
|
A:ARG238
|
3.5
|
41.5
|
0.3
|
|
HA
|
A:ARG238
|
3.5
|
41.5
|
0.3
|
|
N
|
A:LYS239
|
3.5
|
41.0
|
0.3
|
|
N
|
A:LYS239
|
3.5
|
41.0
|
0.3
|
|
HG
|
A:SER243
|
3.6
|
64.5
|
0.2
|
|
HG
|
A:SER243
|
3.6
|
64.5
|
0.2
|
|
CG
|
A:ARG238
|
3.6
|
46.0
|
0.2
|
|
CG
|
A:ARG238
|
3.6
|
46.0
|
0.2
|
|
HB2
|
A:LYS239
|
3.7
|
57.0
|
0.3
|
|
HB2
|
A:LYS239
|
3.7
|
57.0
|
0.3
|
|
CD
|
A:ARG238
|
3.7
|
26.2
|
0.3
|
|
CD
|
A:ARG238
|
3.7
|
26.2
|
0.3
|
|
C09
|
A:JKP401
|
3.8
|
36.6
|
0.2
|
|
C09
|
A:JKP401
|
3.8
|
36.6
|
0.2
|
|
HG
|
A:SER243
|
3.8
|
61.4
|
0.3
|
|
HG
|
A:SER243
|
3.8
|
61.4
|
0.3
|
|
CA
|
A:ARG238
|
3.8
|
34.6
|
0.3
|
|
CA
|
A:ARG238
|
3.8
|
34.6
|
0.3
|
|
CB
|
A:LYS239
|
3.8
|
44.5
|
0.2
|
|
CB
|
A:LYS239
|
3.8
|
44.5
|
0.2
|
|
N
|
A:ASP240
|
3.9
|
56.0
|
0.2
|
|
N
|
A:ASP240
|
3.9
|
56.0
|
0.2
|
|
CA
|
A:ARG238
|
3.9
|
39.5
|
0.2
|
|
CA
|
A:ARG238
|
3.9
|
39.5
|
0.2
|
|
C04
|
A:JKP401
|
3.9
|
34.1
|
0.2
|
|
C04
|
A:JKP401
|
3.9
|
34.1
|
0.2
|
|
HB3
|
A:LYS239
|
4.0
|
53.4
|
0.2
|
|
HB3
|
A:LYS239
|
4.0
|
53.4
|
0.2
|
|
HB2
|
A:ARG238
|
4.0
|
42.4
|
0.2
|
|
HB2
|
A:ARG238
|
4.0
|
42.4
|
0.2
|
|
N
|
A:ASP240
|
4.0
|
55.6
|
0.3
|
|
N
|
A:ASP240
|
4.0
|
55.6
|
0.3
|
|
CA
|
A:LYS239
|
4.1
|
48.8
|
0.2
|
|
CA
|
A:LYS239
|
4.1
|
48.8
|
0.2
|
|
C
|
A:ARG238
|
4.1
|
48.0
|
0.2
|
|
C
|
A:ARG238
|
4.1
|
48.0
|
0.2
|
|
HD3
|
A:ARG238
|
4.1
|
63.3
|
0.2
|
|
HD3
|
A:ARG238
|
4.1
|
63.3
|
0.2
|
|
C
|
A:ARG238
|
4.1
|
47.6
|
0.3
|
|
C
|
A:ARG238
|
4.1
|
47.6
|
0.3
|
|
HB2
|
A:ARG238
|
4.1
|
42.2
|
0.3
|
|
HB2
|
A:ARG238
|
4.1
|
42.2
|
0.3
|
|
HB3
|
A:ASP240
|
4.2
|
42.5
|
0.3
|
|
HB3
|
A:ASP240
|
4.2
|
42.5
|
0.3
|
|
HB3
|
A:ASP240
|
4.3
|
45.8
|
0.2
|
|
HB3
|
A:ASP240
|
4.3
|
45.8
|
0.2
|
|
OG
|
A:SER243
|
4.3
|
53.8
|
0.2
|
|
OG
|
A:SER243
|
4.3
|
53.8
|
0.2
|
|
C11
|
A:JKP401
|
4.4
|
34.8
|
0.2
|
|
C11
|
A:JKP401
|
4.4
|
34.8
|
0.2
|
|
HD2
|
A:ARG238
|
4.4
|
31.5
|
0.3
|
|
HD2
|
A:ARG238
|
4.4
|
31.5
|
0.3
|
|
CD
|
A:ARG238
|
4.4
|
52.8
|
0.2
|
|
CD
|
A:ARG238
|
4.4
|
52.8
|
0.2
|
|
HG3
|
A:ARG238
|
4.4
|
54.4
|
0.3
|
|
HG3
|
A:ARG238
|
4.4
|
54.4
|
0.3
|
|
HG3
|
A:ARG238
|
4.4
|
55.2
|
0.2
|
|
HG3
|
A:ARG238
|
4.4
|
55.2
|
0.2
|
|
CA
|
A:LYS239
|
4.4
|
41.4
|
0.3
|
|
CA
|
A:LYS239
|
4.4
|
41.4
|
0.3
|
|
CB
|
A:LYS239
|
4.4
|
47.5
|
0.3
|
|
CB
|
A:LYS239
|
4.4
|
47.5
|
0.3
|
|
OG
|
A:SER243
|
4.5
|
51.1
|
0.3
|
|
OG
|
A:SER243
|
4.5
|
51.1
|
0.3
|
|
C
|
A:LYS239
|
4.6
|
44.9
|
0.2
|
|
C
|
A:LYS239
|
4.6
|
44.9
|
0.2
|
|
NE
|
A:ARG238
|
4.6
|
34.6
|
0.3
|
|
NE
|
A:ARG238
|
4.6
|
34.6
|
0.3
|
|
HG3
|
A:LYS239
|
4.6
|
35.9
|
0.3
|
|
HG3
|
A:LYS239
|
4.6
|
35.9
|
0.3
|
|
NE
|
A:ARG238
|
4.7
|
46.5
|
0.2
|
|
NE
|
A:ARG238
|
4.7
|
46.5
|
0.2
|
|
C
|
A:LYS239
|
4.8
|
40.5
|
0.3
|
|
C
|
A:LYS239
|
4.8
|
40.5
|
0.3
|
|
HE
|
A:ARG238
|
4.8
|
41.6
|
0.3
|
|
HE
|
A:ARG238
|
4.8
|
41.6
|
0.3
|
|
O
|
A:ASP240
|
4.9
|
49.2
|
0.3
|
|
O
|
A:ASP240
|
4.9
|
49.2
|
0.3
|
|
CA
|
A:ASP240
|
4.9
|
38.7
|
0.2
|
|
CA
|
A:ASP240
|
4.9
|
38.7
|
0.2
|
|
O
|
A:ASP240
|
4.9
|
50.0
|
0.2
|
|
O
|
A:ASP240
|
4.9
|
50.0
|
0.2
|
|
CB
|
A:ASP240
|
5.0
|
35.4
|
0.3
|
|
CB
|
A:ASP240
|
5.0
|
35.4
|
0.3
|
|
CA
|
A:ASP240
|
5.0
|
43.8
|
0.3
|
|
CA
|
A:ASP240
|
5.0
|
43.8
|
0.3
|
|
HA
|
A:LYS239
|
5.0
|
58.5
|
0.2
|
|
HA
|
A:LYS239
|
5.0
|
58.5
|
0.2
|
|
HE
|
A:ARG238
|
5.0
|
55.8
|
0.2
|
|
HE
|
A:ARG238
|
5.0
|
55.8
|
0.2
|
|
HD3
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
HD3
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
HB3
|
A:SER243
|
5.0
|
65.0
|
0.2
|
|
HB3
|
A:SER243
|
5.0
|
65.0
|
0.2
|
|
HD2
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
HD2
|
A:LYS239
|
5.0
|
65.7
|
0.2
|
|
Chlorine binding site 3 out
of 4 in 5qej
Go back to
Chlorine Binding Sites List in 5qej
Chlorine binding site 3 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B
 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_FMSOA001247B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:75.8
occ:0.20
|
CL10
|
A:JKP401
|
0.0
|
75.8
|
0.2
|
|
CL10
|
A:JKP401
|
0.0
|
75.8
|
0.2
|
|
C09
|
A:JKP401
|
1.6
|
36.6
|
0.2
|
|
C09
|
A:JKP401
|
1.6
|
36.6
|
0.2
|
|
C11
|
A:JKP401
|
2.5
|
34.8
|
0.2
|
|
C11
|
A:JKP401
|
2.5
|
34.8
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
H111
|
A:JKP401
|
2.7
|
41.8
|
0.2
|
|
H111
|
A:JKP401
|
2.7
|
41.8
|
0.2
|
|
HB2
|
A:SER243
|
3.1
|
54.7
|
0.3
|
|
HB2
|
A:SER243
|
3.1
|
54.7
|
0.3
|
|
HG
|
A:SER243
|
3.3
|
64.5
|
0.2
|
|
HG
|
A:SER243
|
3.3
|
64.5
|
0.2
|
|
HG
|
A:SER243
|
3.3
|
61.4
|
0.3
|
|
HG
|
A:SER243
|
3.3
|
61.4
|
0.3
|
|
HH12
|
A:ARG238
|
3.5
|
61.6
|
0.2
|
|
HH12
|
A:ARG238
|
3.5
|
61.6
|
0.2
|
|
OG
|
A:SER243
|
3.5
|
53.8
|
0.2
|
|
OG
|
A:SER243
|
3.5
|
53.8
|
0.2
|
|
HB2
|
A:SER243
|
3.6
|
65.0
|
0.2
|
|
HB2
|
A:SER243
|
3.6
|
65.0
|
0.2
|
|
C06
|
A:JKP401
|
3.7
|
57.7
|
0.2
|
|
C06
|
A:JKP401
|
3.7
|
57.7
|
0.2
|
|
C04
|
A:JKP401
|
3.7
|
34.1
|
0.2
|
|
C04
|
A:JKP401
|
3.7
|
34.1
|
0.2
|
|
NH1
|
A:ARG238
|
3.7
|
42.6
|
0.3
|
|
NH1
|
A:ARG238
|
3.7
|
42.6
|
0.3
|
|
HH12
|
A:ARG238
|
3.7
|
51.1
|
0.3
|
|
HH12
|
A:ARG238
|
3.7
|
51.1
|
0.3
|
|
OG
|
A:SER243
|
3.8
|
51.1
|
0.3
|
|
OG
|
A:SER243
|
3.8
|
51.1
|
0.3
|
|
HH11
|
A:ARG238
|
3.8
|
51.1
|
0.3
|
|
HH11
|
A:ARG238
|
3.8
|
51.1
|
0.3
|
|
HH22
|
A:ARG238
|
3.8
|
65.7
|
0.2
|
|
HH22
|
A:ARG238
|
3.8
|
65.7
|
0.2
|
|
NH1
|
A:ARG238
|
3.8
|
51.3
|
0.2
|
|
NH1
|
A:ARG238
|
3.8
|
51.3
|
0.2
|
|
CB
|
A:SER243
|
3.9
|
45.6
|
0.3
|
|
CB
|
A:SER243
|
3.9
|
45.6
|
0.3
|
|
NH2
|
A:ARG238
|
4.1
|
54.7
|
0.2
|
|
NH2
|
A:ARG238
|
4.1
|
54.7
|
0.2
|
|
CZ
|
A:ARG238
|
4.1
|
41.6
|
0.2
|
|
CZ
|
A:ARG238
|
4.1
|
41.6
|
0.2
|
|
HD3
|
A:ARG238
|
4.1
|
31.5
|
0.3
|
|
HD3
|
A:ARG238
|
4.1
|
31.5
|
0.3
|
|
CB
|
A:SER243
|
4.2
|
54.2
|
0.2
|
|
CB
|
A:SER243
|
4.2
|
54.2
|
0.2
|
|
HH11
|
A:ARG238
|
4.2
|
61.6
|
0.2
|
|
HH11
|
A:ARG238
|
4.2
|
61.6
|
0.2
|
|
CZ
|
A:ARG238
|
4.2
|
41.4
|
0.3
|
|
CZ
|
A:ARG238
|
4.2
|
41.4
|
0.3
|
|
C05
|
A:JKP401
|
4.2
|
29.2
|
0.2
|
|
C05
|
A:JKP401
|
4.2
|
29.2
|
0.2
|
|
HB3
|
A:SER243
|
4.3
|
54.7
|
0.3
|
|
HB3
|
A:SER243
|
4.3
|
54.7
|
0.3
|
|
O
|
A:SER243
|
4.4
|
49.6
|
0.2
|
|
O
|
A:SER243
|
4.4
|
49.6
|
0.2
|
|
O
|
A:SER243
|
4.6
|
39.3
|
0.3
|
|
O
|
A:SER243
|
4.6
|
39.3
|
0.3
|
|
HH21
|
A:ARG238
|
4.6
|
65.7
|
0.2
|
|
HH21
|
A:ARG238
|
4.6
|
65.7
|
0.2
|
|
NH2
|
A:ARG238
|
4.7
|
39.6
|
0.3
|
|
NH2
|
A:ARG238
|
4.7
|
39.6
|
0.3
|
|
NE
|
A:ARG238
|
4.7
|
34.6
|
0.3
|
|
NE
|
A:ARG238
|
4.7
|
34.6
|
0.3
|
|
HH22
|
A:ARG238
|
4.7
|
47.5
|
0.3
|
|
HH22
|
A:ARG238
|
4.7
|
47.5
|
0.3
|
|
C02
|
A:JKP401
|
4.8
|
34.5
|
0.2
|
|
C02
|
A:JKP401
|
4.8
|
34.5
|
0.2
|
|
HB3
|
A:SER243
|
4.8
|
65.0
|
0.2
|
|
HB3
|
A:SER243
|
4.8
|
65.0
|
0.2
|
|
CD
|
A:ARG238
|
4.9
|
26.2
|
0.3
|
|
CD
|
A:ARG238
|
4.9
|
26.2
|
0.3
|
|
O01
|
A:JKP401
|
4.9
|
64.0
|
0.2
|
|
O01
|
A:JKP401
|
4.9
|
64.0
|
0.2
|
|
NE
|
A:ARG238
|
5.0
|
46.5
|
0.2
|
|
NE
|
A:ARG238
|
5.0
|
46.5
|
0.2
|
|
Chlorine binding site 4 out
of 4 in 5qej
Go back to
Chlorine Binding Sites List in 5qej
Chlorine binding site 4 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA001247B
 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_FMSOA001247B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:75.8
occ:0.20
|
CL10
|
A:JKP401
|
0.0
|
75.8
|
0.2
|
|
CL10
|
A:JKP401
|
0.0
|
75.8
|
0.2
|
|
C09
|
A:JKP401
|
1.6
|
36.6
|
0.2
|
|
C09
|
A:JKP401
|
1.6
|
36.6
|
0.2
|
|
C11
|
A:JKP401
|
2.5
|
34.8
|
0.2
|
|
C11
|
A:JKP401
|
2.5
|
34.8
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
N08
|
A:JKP401
|
2.5
|
39.3
|
0.2
|
|
H111
|
A:JKP401
|
2.7
|
41.8
|
0.2
|
|
H111
|
A:JKP401
|
2.7
|
41.8
|
0.2
|
|
HB2
|
A:SER243
|
3.1
|
54.7
|
0.3
|
|
HB2
|
A:SER243
|
3.1
|
54.7
|
0.3
|
|
HG
|
A:SER243
|
3.3
|
64.5
|
0.2
|
|
HG
|
A:SER243
|
3.3
|
64.5
|
0.2
|
|
HG
|
A:SER243
|
3.3
|
61.4
|
0.3
|
|
HG
|
A:SER243
|
3.3
|
61.4
|
0.3
|
|
HH12
|
A:ARG238
|
3.5
|
61.6
|
0.2
|
|
HH12
|
A:ARG238
|
3.5
|
61.6
|
0.2
|
|
OG
|
A:SER243
|
3.5
|
53.8
|
0.2
|
|
OG
|
A:SER243
|
3.5
|
53.8
|
0.2
|
|
HB2
|
A:SER243
|
3.6
|
65.0
|
0.2
|
|
HB2
|
A:SER243
|
3.6
|
65.0
|
0.2
|
|
C06
|
A:JKP401
|
3.7
|
57.7
|
0.2
|
|
C06
|
A:JKP401
|
3.7
|
57.7
|
0.2
|
|
C04
|
A:JKP401
|
3.7
|
34.1
|
0.2
|
|
C04
|
A:JKP401
|
3.7
|
34.1
|
0.2
|
|
NH1
|
A:ARG238
|
3.7
|
42.6
|
0.3
|
|
NH1
|
A:ARG238
|
3.7
|
42.6
|
0.3
|
|
HH12
|
A:ARG238
|
3.7
|
51.1
|
0.3
|
|
HH12
|
A:ARG238
|
3.7
|
51.1
|
0.3
|
|
OG
|
A:SER243
|
3.8
|
51.1
|
0.3
|
|
OG
|
A:SER243
|
3.8
|
51.1
|
0.3
|
|
HH11
|
A:ARG238
|
3.8
|
51.1
|
0.3
|
|
HH11
|
A:ARG238
|
3.8
|
51.1
|
0.3
|
|
HH22
|
A:ARG238
|
3.8
|
65.7
|
0.2
|
|
HH22
|
A:ARG238
|
3.8
|
65.7
|
0.2
|
|
NH1
|
A:ARG238
|
3.8
|
51.3
|
0.2
|
|
NH1
|
A:ARG238
|
3.8
|
51.3
|
0.2
|
|
CB
|
A:SER243
|
3.9
|
45.6
|
0.3
|
|
CB
|
A:SER243
|
3.9
|
45.6
|
0.3
|
|
NH2
|
A:ARG238
|
4.1
|
54.7
|
0.2
|
|
NH2
|
A:ARG238
|
4.1
|
54.7
|
0.2
|
|
CZ
|
A:ARG238
|
4.1
|
41.6
|
0.2
|
|
CZ
|
A:ARG238
|
4.1
|
41.6
|
0.2
|
|
HD3
|
A:ARG238
|
4.1
|
31.5
|
0.3
|
|
HD3
|
A:ARG238
|
4.1
|
31.5
|
0.3
|
|
CB
|
A:SER243
|
4.2
|
54.2
|
0.2
|
|
CB
|
A:SER243
|
4.2
|
54.2
|
0.2
|
|
HH11
|
A:ARG238
|
4.2
|
61.6
|
0.2
|
|
HH11
|
A:ARG238
|
4.2
|
61.6
|
0.2
|
|
CZ
|
A:ARG238
|
4.2
|
41.4
|
0.3
|
|
CZ
|
A:ARG238
|
4.2
|
41.4
|
0.3
|
|
C05
|
A:JKP401
|
4.2
|
29.2
|
0.2
|
|
C05
|
A:JKP401
|
4.2
|
29.2
|
0.2
|
|
HB3
|
A:SER243
|
4.3
|
54.7
|
0.3
|
|
HB3
|
A:SER243
|
4.3
|
54.7
|
0.3
|
|
O
|
A:SER243
|
4.4
|
49.6
|
0.2
|
|
O
|
A:SER243
|
4.4
|
49.6
|
0.2
|
|
O
|
A:SER243
|
4.6
|
39.3
|
0.3
|
|
O
|
A:SER243
|
4.6
|
39.3
|
0.3
|
|
HH21
|
A:ARG238
|
4.6
|
65.7
|
0.2
|
|
HH21
|
A:ARG238
|
4.6
|
65.7
|
0.2
|
|
NH2
|
A:ARG238
|
4.7
|
39.6
|
0.3
|
|
NH2
|
A:ARG238
|
4.7
|
39.6
|
0.3
|
|
NE
|
A:ARG238
|
4.7
|
34.6
|
0.3
|
|
NE
|
A:ARG238
|
4.7
|
34.6
|
0.3
|
|
HH22
|
A:ARG238
|
4.7
|
47.5
|
0.3
|
|
HH22
|
A:ARG238
|
4.7
|
47.5
|
0.3
|
|
C02
|
A:JKP401
|
4.8
|
34.5
|
0.2
|
|
C02
|
A:JKP401
|
4.8
|
34.5
|
0.2
|
|
HB3
|
A:SER243
|
4.8
|
65.0
|
0.2
|
|
HB3
|
A:SER243
|
4.8
|
65.0
|
0.2
|
|
CD
|
A:ARG238
|
4.9
|
26.2
|
0.3
|
|
CD
|
A:ARG238
|
4.9
|
26.2
|
0.3
|
|
O01
|
A:JKP401
|
4.9
|
64.0
|
0.2
|
|
O01
|
A:JKP401
|
4.9
|
64.0
|
0.2
|
|
NE
|
A:ARG238
|
5.0
|
46.5
|
0.2
|
|
NE
|
A:ARG238
|
5.0
|
46.5
|
0.2
|
|
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: Sat Dec 12 12:17:06 2020
|
