Chlorine in PDB 5qed: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A, PDB code: 5qed
was solved by
D.A.Keedy,
Z.B.Hill,
J.T.Biel,
E.Kang,
T.J.Rettenmaier,
J.Brandao-Neto,
F.Von Delft,
J.A.Wells,
J.S.Fraser,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
44.89 /
1.76
|
Space group
|
P 31 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.783,
89.783,
106.494,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
18.3 /
20.7
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
(pdb code 5qed). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A, PDB code: 5qed:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 5qed
Go back to
Chlorine Binding Sites List in 5qed
Chlorine binding site 1 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
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_FMOPL000538A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:48.6
occ:0.12
|
CL
|
A:7MU401
|
0.0
|
48.6
|
0.1
|
CL
|
A:7MU401
|
0.0
|
48.6
|
0.1
|
HZ
|
A:PHE196
|
1.3
|
46.7
|
0.4
|
C09
|
A:7MU401
|
1.5
|
42.5
|
0.1
|
C09
|
A:7MU401
|
1.5
|
42.5
|
0.1
|
HE2
|
A:PHE196
|
1.8
|
51.9
|
0.4
|
CZ
|
A:PHE196
|
1.8
|
38.9
|
0.4
|
HE2
|
A:PHE196
|
2.0
|
37.8
|
0.4
|
CE2
|
A:PHE196
|
2.1
|
43.2
|
0.4
|
C10
|
A:7MU401
|
2.5
|
45.7
|
0.1
|
C10
|
A:7MU401
|
2.5
|
45.7
|
0.1
|
C08
|
A:7MU401
|
2.5
|
39.3
|
0.1
|
C08
|
A:7MU401
|
2.5
|
39.3
|
0.1
|
CE2
|
A:PHE196
|
2.6
|
31.5
|
0.4
|
H7
|
A:7MU401
|
2.7
|
54.9
|
0.1
|
H7
|
A:7MU401
|
2.7
|
54.9
|
0.1
|
H6
|
A:7MU401
|
2.7
|
47.1
|
0.1
|
H6
|
A:7MU401
|
2.7
|
47.1
|
0.1
|
HA2
|
A:GLY277
|
2.8
|
39.0
|
0.4
|
HA2
|
A:GLY277
|
2.8
|
39.0
|
0.4
|
HA2
|
A:GLY277
|
2.9
|
43.4
|
0.1
|
HA2
|
A:GLY277
|
2.9
|
43.4
|
0.1
|
HB3
|
A:PHE280
|
2.9
|
76.5
|
0.4
|
HB3
|
A:PHE280
|
2.9
|
76.5
|
0.4
|
HB3
|
A:LEU192
|
3.2
|
29.1
|
1.0
|
CE1
|
A:PHE196
|
3.2
|
26.6
|
0.4
|
HD21
|
A:LEU192
|
3.2
|
39.2
|
1.0
|
HD2
|
A:PHE280
|
3.4
|
84.0
|
0.4
|
HD2
|
A:PHE280
|
3.4
|
84.0
|
0.4
|
HD13
|
A:LEU192
|
3.4
|
40.5
|
1.0
|
CD2
|
A:PHE196
|
3.4
|
29.9
|
0.4
|
HD2
|
A:PHE196
|
3.4
|
35.9
|
0.4
|
CD2
|
A:PHE196
|
3.5
|
37.6
|
0.4
|
CZ
|
A:PHE196
|
3.5
|
24.1
|
0.4
|
HE2
|
A:PHE196
|
3.5
|
36.0
|
0.1
|
HE2
|
A:PHE196
|
3.5
|
36.0
|
0.1
|
HZ
|
A:PHE196
|
3.5
|
29.0
|
0.4
|
HB3
|
A:PHE280
|
3.5
|
71.2
|
0.1
|
HB3
|
A:PHE280
|
3.5
|
71.2
|
0.1
|
CA
|
A:GLY277
|
3.6
|
32.5
|
0.4
|
CA
|
A:GLY277
|
3.6
|
32.5
|
0.4
|
HA3
|
A:GLY277
|
3.6
|
39.0
|
0.4
|
HA3
|
A:GLY277
|
3.6
|
39.0
|
0.4
|
HE1
|
A:PHE196
|
3.6
|
31.9
|
0.4
|
C05
|
A:7MU401
|
3.7
|
44.5
|
0.1
|
C05
|
A:7MU401
|
3.7
|
44.5
|
0.1
|
CB
|
A:PHE280
|
3.7
|
63.8
|
0.4
|
CB
|
A:PHE280
|
3.7
|
63.8
|
0.4
|
C07
|
A:7MU401
|
3.8
|
37.4
|
0.1
|
C07
|
A:7MU401
|
3.8
|
37.4
|
0.1
|
CE2
|
A:PHE196
|
3.8
|
30.0
|
0.1
|
CE2
|
A:PHE196
|
3.8
|
30.0
|
0.1
|
O
|
A:GLY277
|
3.8
|
39.6
|
0.4
|
O
|
A:GLY277
|
3.8
|
39.6
|
0.4
|
HB2
|
A:PHE280
|
3.8
|
76.5
|
0.4
|
HB2
|
A:PHE280
|
3.8
|
76.5
|
0.4
|
CA
|
A:GLY277
|
3.8
|
36.2
|
0.1
|
CA
|
A:GLY277
|
3.8
|
36.2
|
0.1
|
HD2
|
A:PHE280
|
3.9
|
75.9
|
0.1
|
HD2
|
A:PHE280
|
3.9
|
75.9
|
0.1
|
CD2
|
A:PHE280
|
3.9
|
70.0
|
0.4
|
CD2
|
A:PHE280
|
3.9
|
70.0
|
0.4
|
HA3
|
A:GLY277
|
4.0
|
43.4
|
0.1
|
HA3
|
A:GLY277
|
4.0
|
43.4
|
0.1
|
CD2
|
A:PHE280
|
4.0
|
63.3
|
0.1
|
CD2
|
A:PHE280
|
4.0
|
63.3
|
0.1
|
HD2
|
A:PHE196
|
4.0
|
45.2
|
0.4
|
HG21
|
A:ILE281
|
4.0
|
64.3
|
0.1
|
HG21
|
A:ILE281
|
4.0
|
64.3
|
0.1
|
HD2
|
A:PHE196
|
4.1
|
37.5
|
0.1
|
HD2
|
A:PHE196
|
4.1
|
37.5
|
0.1
|
CD2
|
A:PHE196
|
4.1
|
31.3
|
0.1
|
CD2
|
A:PHE196
|
4.1
|
31.3
|
0.1
|
CB
|
A:LEU192
|
4.1
|
24.3
|
1.0
|
CD2
|
A:LEU192
|
4.1
|
32.7
|
1.0
|
O
|
A:GLY277
|
4.2
|
41.7
|
0.1
|
O
|
A:GLY277
|
4.2
|
41.7
|
0.1
|
CG
|
A:PHE280
|
4.2
|
62.3
|
0.1
|
CG
|
A:PHE280
|
4.2
|
62.3
|
0.1
|
C
|
A:GLY277
|
4.2
|
35.6
|
0.4
|
C
|
A:GLY277
|
4.2
|
35.6
|
0.4
|
CG
|
A:PHE280
|
4.2
|
64.5
|
0.4
|
CG
|
A:PHE280
|
4.2
|
64.5
|
0.4
|
CD1
|
A:PHE196
|
4.2
|
29.6
|
0.4
|
CB
|
A:PHE280
|
4.2
|
59.3
|
0.1
|
CB
|
A:PHE280
|
4.2
|
59.3
|
0.1
|
N06
|
A:7MU401
|
4.2
|
42.9
|
0.1
|
N06
|
A:7MU401
|
4.2
|
42.9
|
0.1
|
CD1
|
A:LEU192
|
4.2
|
33.7
|
1.0
|
HG23
|
A:ILE281
|
4.3
|
64.3
|
0.1
|
HG23
|
A:ILE281
|
4.3
|
64.3
|
0.1
|
CG
|
A:PHE196
|
4.3
|
28.1
|
0.4
|
CG
|
A:LEU192
|
4.4
|
31.6
|
1.0
|
CZ
|
A:PHE196
|
4.4
|
29.1
|
0.1
|
CZ
|
A:PHE196
|
4.4
|
29.1
|
0.1
|
HB2
|
A:LEU192
|
4.5
|
29.1
|
1.0
|
C
|
A:GLY277
|
4.5
|
36.9
|
0.1
|
C
|
A:GLY277
|
4.5
|
36.9
|
0.1
|
HB2
|
A:PHE280
|
4.5
|
71.2
|
0.1
|
HB2
|
A:PHE280
|
4.5
|
71.2
|
0.1
|
CG2
|
A:ILE281
|
4.5
|
53.6
|
0.1
|
CG2
|
A:ILE281
|
4.5
|
53.6
|
0.1
|
HD23
|
A:LEU192
|
4.6
|
39.2
|
1.0
|
HD13
|
A:LEU232
|
4.6
|
34.9
|
0.4
|
HD13
|
A:LEU232
|
4.6
|
34.9
|
0.4
|
CE2
|
A:PHE280
|
4.6
|
61.5
|
0.1
|
CE2
|
A:PHE280
|
4.6
|
61.5
|
0.1
|
H5
|
A:7MU401
|
4.6
|
44.9
|
0.1
|
H5
|
A:7MU401
|
4.6
|
44.9
|
0.1
|
HD13
|
A:LEU232
|
4.6
|
37.0
|
0.1
|
HD13
|
A:LEU232
|
4.6
|
37.0
|
0.1
|
HZ
|
A:PHE196
|
4.6
|
35.0
|
0.1
|
HZ
|
A:PHE196
|
4.6
|
35.0
|
0.1
|
CG
|
A:PHE196
|
4.6
|
33.4
|
0.4
|
HD22
|
A:LEU192
|
4.7
|
39.2
|
1.0
|
CE1
|
A:PHE196
|
4.7
|
35.4
|
0.4
|
HG22
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
HG22
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
N
|
A:GLY277
|
4.7
|
32.7
|
0.4
|
N
|
A:GLY277
|
4.7
|
32.7
|
0.4
|
HD12
|
A:LEU192
|
4.8
|
40.5
|
1.0
|
H
|
A:PHE280
|
4.8
|
73.6
|
0.4
|
H
|
A:PHE280
|
4.8
|
73.6
|
0.4
|
HD11
|
A:LEU192
|
4.8
|
40.5
|
1.0
|
N
|
A:GLY277
|
4.8
|
35.1
|
0.1
|
N
|
A:GLY277
|
4.8
|
35.1
|
0.1
|
O
|
A:GLU276
|
4.9
|
39.1
|
0.1
|
O
|
A:GLU276
|
4.9
|
39.1
|
0.1
|
H
|
A:ILE281
|
4.9
|
72.4
|
0.4
|
H
|
A:ILE281
|
4.9
|
72.4
|
0.4
|
HE2
|
A:PHE280
|
4.9
|
73.8
|
0.1
|
HE2
|
A:PHE280
|
4.9
|
73.8
|
0.1
|
CD1
|
A:PHE280
|
4.9
|
61.0
|
0.1
|
CD1
|
A:PHE280
|
4.9
|
61.0
|
0.1
|
CG
|
A:PHE196
|
4.9
|
32.2
|
0.1
|
CG
|
A:PHE196
|
4.9
|
32.2
|
0.1
|
O
|
A:GLU276
|
4.9
|
39.1
|
0.4
|
CA
|
A:PHE280
|
5.0
|
65.0
|
0.4
|
CA
|
A:PHE280
|
5.0
|
65.0
|
0.4
|
CE2
|
A:PHE280
|
5.0
|
71.6
|
0.4
|
CE2
|
A:PHE280
|
5.0
|
71.6
|
0.4
|
HD12
|
A:LEU232
|
5.0
|
34.9
|
0.4
|
HD12
|
A:LEU232
|
5.0
|
34.9
|
0.4
|
O
|
A:GLU276
|
5.0
|
39.3
|
0.4
|
|
Chlorine binding site 2 out
of 6 in 5qed
Go back to
Chlorine Binding Sites List in 5qed
Chlorine binding site 2 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
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_FMOPL000538A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:48.6
occ:0.12
|
CL
|
A:7MU401
|
0.0
|
48.6
|
0.1
|
CL
|
A:7MU401
|
0.0
|
48.6
|
0.1
|
HZ
|
A:PHE196
|
1.3
|
46.7
|
0.4
|
C09
|
A:7MU401
|
1.5
|
42.5
|
0.1
|
C09
|
A:7MU401
|
1.5
|
42.5
|
0.1
|
HE2
|
A:PHE196
|
1.8
|
51.9
|
0.4
|
CZ
|
A:PHE196
|
1.8
|
38.9
|
0.4
|
HE2
|
A:PHE196
|
2.0
|
37.8
|
0.4
|
CE2
|
A:PHE196
|
2.1
|
43.2
|
0.4
|
C10
|
A:7MU401
|
2.5
|
45.7
|
0.1
|
C10
|
A:7MU401
|
2.5
|
45.7
|
0.1
|
C08
|
A:7MU401
|
2.5
|
39.3
|
0.1
|
C08
|
A:7MU401
|
2.5
|
39.3
|
0.1
|
CE2
|
A:PHE196
|
2.6
|
31.5
|
0.4
|
H7
|
A:7MU401
|
2.7
|
54.9
|
0.1
|
H7
|
A:7MU401
|
2.7
|
54.9
|
0.1
|
H6
|
A:7MU401
|
2.7
|
47.1
|
0.1
|
H6
|
A:7MU401
|
2.7
|
47.1
|
0.1
|
HA2
|
A:GLY277
|
2.8
|
39.0
|
0.4
|
HA2
|
A:GLY277
|
2.8
|
39.0
|
0.4
|
HA2
|
A:GLY277
|
2.9
|
43.4
|
0.1
|
HA2
|
A:GLY277
|
2.9
|
43.4
|
0.1
|
HB3
|
A:PHE280
|
2.9
|
76.5
|
0.4
|
HB3
|
A:PHE280
|
2.9
|
76.5
|
0.4
|
HB3
|
A:LEU192
|
3.2
|
29.1
|
1.0
|
CE1
|
A:PHE196
|
3.2
|
26.6
|
0.4
|
HD21
|
A:LEU192
|
3.2
|
39.2
|
1.0
|
HD2
|
A:PHE280
|
3.4
|
84.0
|
0.4
|
HD2
|
A:PHE280
|
3.4
|
84.0
|
0.4
|
HD13
|
A:LEU192
|
3.4
|
40.5
|
1.0
|
CD2
|
A:PHE196
|
3.4
|
29.9
|
0.4
|
HD2
|
A:PHE196
|
3.4
|
35.9
|
0.4
|
CD2
|
A:PHE196
|
3.5
|
37.6
|
0.4
|
CZ
|
A:PHE196
|
3.5
|
24.1
|
0.4
|
HE2
|
A:PHE196
|
3.5
|
36.0
|
0.1
|
HE2
|
A:PHE196
|
3.5
|
36.0
|
0.1
|
HZ
|
A:PHE196
|
3.5
|
29.0
|
0.4
|
HB3
|
A:PHE280
|
3.5
|
71.2
|
0.1
|
HB3
|
A:PHE280
|
3.5
|
71.2
|
0.1
|
CA
|
A:GLY277
|
3.6
|
32.5
|
0.4
|
CA
|
A:GLY277
|
3.6
|
32.5
|
0.4
|
HA3
|
A:GLY277
|
3.6
|
39.0
|
0.4
|
HA3
|
A:GLY277
|
3.6
|
39.0
|
0.4
|
HE1
|
A:PHE196
|
3.6
|
31.9
|
0.4
|
C05
|
A:7MU401
|
3.7
|
44.5
|
0.1
|
C05
|
A:7MU401
|
3.7
|
44.5
|
0.1
|
CB
|
A:PHE280
|
3.7
|
63.8
|
0.4
|
CB
|
A:PHE280
|
3.7
|
63.8
|
0.4
|
C07
|
A:7MU401
|
3.8
|
37.4
|
0.1
|
C07
|
A:7MU401
|
3.8
|
37.4
|
0.1
|
CE2
|
A:PHE196
|
3.8
|
30.0
|
0.1
|
CE2
|
A:PHE196
|
3.8
|
30.0
|
0.1
|
O
|
A:GLY277
|
3.8
|
39.6
|
0.4
|
O
|
A:GLY277
|
3.8
|
39.6
|
0.4
|
HB2
|
A:PHE280
|
3.8
|
76.5
|
0.4
|
HB2
|
A:PHE280
|
3.8
|
76.5
|
0.4
|
CA
|
A:GLY277
|
3.8
|
36.2
|
0.1
|
CA
|
A:GLY277
|
3.8
|
36.2
|
0.1
|
HD2
|
A:PHE280
|
3.9
|
75.9
|
0.1
|
HD2
|
A:PHE280
|
3.9
|
75.9
|
0.1
|
CD2
|
A:PHE280
|
3.9
|
70.0
|
0.4
|
CD2
|
A:PHE280
|
3.9
|
70.0
|
0.4
|
HA3
|
A:GLY277
|
4.0
|
43.4
|
0.1
|
HA3
|
A:GLY277
|
4.0
|
43.4
|
0.1
|
CD2
|
A:PHE280
|
4.0
|
63.3
|
0.1
|
CD2
|
A:PHE280
|
4.0
|
63.3
|
0.1
|
HD2
|
A:PHE196
|
4.0
|
45.2
|
0.4
|
HG21
|
A:ILE281
|
4.0
|
64.3
|
0.1
|
HG21
|
A:ILE281
|
4.0
|
64.3
|
0.1
|
HD2
|
A:PHE196
|
4.1
|
37.5
|
0.1
|
HD2
|
A:PHE196
|
4.1
|
37.5
|
0.1
|
CD2
|
A:PHE196
|
4.1
|
31.3
|
0.1
|
CD2
|
A:PHE196
|
4.1
|
31.3
|
0.1
|
CB
|
A:LEU192
|
4.1
|
24.3
|
1.0
|
CD2
|
A:LEU192
|
4.1
|
32.7
|
1.0
|
O
|
A:GLY277
|
4.2
|
41.7
|
0.1
|
O
|
A:GLY277
|
4.2
|
41.7
|
0.1
|
CG
|
A:PHE280
|
4.2
|
62.3
|
0.1
|
CG
|
A:PHE280
|
4.2
|
62.3
|
0.1
|
C
|
A:GLY277
|
4.2
|
35.6
|
0.4
|
C
|
A:GLY277
|
4.2
|
35.6
|
0.4
|
CG
|
A:PHE280
|
4.2
|
64.5
|
0.4
|
CG
|
A:PHE280
|
4.2
|
64.5
|
0.4
|
CD1
|
A:PHE196
|
4.2
|
29.6
|
0.4
|
CB
|
A:PHE280
|
4.2
|
59.3
|
0.1
|
CB
|
A:PHE280
|
4.2
|
59.3
|
0.1
|
N06
|
A:7MU401
|
4.2
|
42.9
|
0.1
|
N06
|
A:7MU401
|
4.2
|
42.9
|
0.1
|
CD1
|
A:LEU192
|
4.2
|
33.7
|
1.0
|
HG23
|
A:ILE281
|
4.3
|
64.3
|
0.1
|
HG23
|
A:ILE281
|
4.3
|
64.3
|
0.1
|
CG
|
A:PHE196
|
4.3
|
28.1
|
0.4
|
CG
|
A:LEU192
|
4.4
|
31.6
|
1.0
|
CZ
|
A:PHE196
|
4.4
|
29.1
|
0.1
|
CZ
|
A:PHE196
|
4.4
|
29.1
|
0.1
|
HB2
|
A:LEU192
|
4.5
|
29.1
|
1.0
|
C
|
A:GLY277
|
4.5
|
36.9
|
0.1
|
C
|
A:GLY277
|
4.5
|
36.9
|
0.1
|
HB2
|
A:PHE280
|
4.5
|
71.2
|
0.1
|
HB2
|
A:PHE280
|
4.5
|
71.2
|
0.1
|
CG2
|
A:ILE281
|
4.5
|
53.6
|
0.1
|
CG2
|
A:ILE281
|
4.5
|
53.6
|
0.1
|
HD23
|
A:LEU192
|
4.6
|
39.2
|
1.0
|
HD13
|
A:LEU232
|
4.6
|
34.9
|
0.4
|
HD13
|
A:LEU232
|
4.6
|
34.9
|
0.4
|
CE2
|
A:PHE280
|
4.6
|
61.5
|
0.1
|
CE2
|
A:PHE280
|
4.6
|
61.5
|
0.1
|
H5
|
A:7MU401
|
4.6
|
44.9
|
0.1
|
H5
|
A:7MU401
|
4.6
|
44.9
|
0.1
|
HD13
|
A:LEU232
|
4.6
|
37.0
|
0.1
|
HD13
|
A:LEU232
|
4.6
|
37.0
|
0.1
|
HZ
|
A:PHE196
|
4.6
|
35.0
|
0.1
|
HZ
|
A:PHE196
|
4.6
|
35.0
|
0.1
|
CG
|
A:PHE196
|
4.6
|
33.4
|
0.4
|
HD22
|
A:LEU192
|
4.7
|
39.2
|
1.0
|
CE1
|
A:PHE196
|
4.7
|
35.4
|
0.4
|
HG22
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
HG22
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
N
|
A:GLY277
|
4.7
|
32.7
|
0.4
|
N
|
A:GLY277
|
4.7
|
32.7
|
0.4
|
HD12
|
A:LEU192
|
4.8
|
40.5
|
1.0
|
H
|
A:PHE280
|
4.8
|
73.6
|
0.4
|
H
|
A:PHE280
|
4.8
|
73.6
|
0.4
|
HD11
|
A:LEU192
|
4.8
|
40.5
|
1.0
|
N
|
A:GLY277
|
4.8
|
35.1
|
0.1
|
N
|
A:GLY277
|
4.8
|
35.1
|
0.1
|
O
|
A:GLU276
|
4.9
|
39.1
|
0.1
|
O
|
A:GLU276
|
4.9
|
39.1
|
0.1
|
H
|
A:ILE281
|
4.9
|
72.4
|
0.4
|
H
|
A:ILE281
|
4.9
|
72.4
|
0.4
|
HE2
|
A:PHE280
|
4.9
|
73.8
|
0.1
|
HE2
|
A:PHE280
|
4.9
|
73.8
|
0.1
|
CD1
|
A:PHE280
|
4.9
|
61.0
|
0.1
|
CD1
|
A:PHE280
|
4.9
|
61.0
|
0.1
|
CG
|
A:PHE196
|
4.9
|
32.2
|
0.1
|
CG
|
A:PHE196
|
4.9
|
32.2
|
0.1
|
O
|
A:GLU276
|
4.9
|
39.1
|
0.4
|
CA
|
A:PHE280
|
5.0
|
65.0
|
0.4
|
CA
|
A:PHE280
|
5.0
|
65.0
|
0.4
|
CE2
|
A:PHE280
|
5.0
|
71.6
|
0.4
|
CE2
|
A:PHE280
|
5.0
|
71.6
|
0.4
|
HD12
|
A:LEU232
|
5.0
|
34.9
|
0.4
|
HD12
|
A:LEU232
|
5.0
|
34.9
|
0.4
|
O
|
A:GLU276
|
5.0
|
39.3
|
0.4
|
|
Chlorine binding site 3 out
of 6 in 5qed
Go back to
Chlorine Binding Sites List in 5qed
Chlorine binding site 3 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
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_FMOPL000538A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:37.0
occ:0.12
|
CL
|
A:7MU402
|
0.0
|
37.0
|
0.1
|
CL
|
A:7MU402
|
0.0
|
37.0
|
0.1
|
C09
|
A:7MU402
|
1.6
|
30.8
|
0.1
|
C09
|
A:7MU402
|
1.6
|
30.8
|
0.1
|
HG22
|
A:ILE281
|
2.2
|
89.5
|
0.4
|
HG22
|
A:ILE281
|
2.2
|
89.5
|
0.4
|
C08
|
A:7MU402
|
2.6
|
32.5
|
0.1
|
C08
|
A:7MU402
|
2.6
|
32.5
|
0.1
|
C10
|
A:7MU402
|
2.6
|
29.9
|
0.1
|
C10
|
A:7MU402
|
2.6
|
29.9
|
0.1
|
HG12
|
A:ILE281
|
2.7
|
80.7
|
0.1
|
HG12
|
A:ILE281
|
2.7
|
80.7
|
0.1
|
H6
|
A:7MU402
|
2.8
|
39.0
|
0.1
|
H6
|
A:7MU402
|
2.8
|
39.0
|
0.1
|
H7
|
A:7MU402
|
2.8
|
35.8
|
0.1
|
H7
|
A:7MU402
|
2.8
|
35.8
|
0.1
|
HB2
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HB2
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HB3
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HB3
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HA
|
A:ALA278
|
3.1
|
55.1
|
0.1
|
HA
|
A:ALA278
|
3.1
|
55.1
|
0.1
|
CG2
|
A:ILE281
|
3.2
|
74.5
|
0.4
|
CG2
|
A:ILE281
|
3.2
|
74.5
|
0.4
|
HG13
|
A:ILE281
|
3.2
|
80.7
|
0.1
|
HG13
|
A:ILE281
|
3.2
|
80.7
|
0.1
|
HB2
|
A:MET235
|
3.2
|
36.9
|
0.1
|
HB2
|
A:MET235
|
3.2
|
36.9
|
0.1
|
HA
|
A:ALA278
|
3.3
|
54.3
|
0.4
|
HA
|
A:ALA278
|
3.3
|
54.3
|
0.4
|
HB2
|
A:ASP236
|
3.3
|
45.6
|
0.1
|
HB2
|
A:ASP236
|
3.3
|
45.6
|
0.1
|
CG1
|
A:ILE281
|
3.3
|
67.2
|
0.1
|
CG1
|
A:ILE281
|
3.3
|
67.2
|
0.1
|
HD12
|
A:ILE281
|
3.4
|
74.0
|
0.1
|
HD12
|
A:ILE281
|
3.4
|
74.0
|
0.1
|
HG21
|
A:ILE281
|
3.4
|
89.5
|
0.4
|
HG21
|
A:ILE281
|
3.4
|
89.5
|
0.4
|
H
|
A:ASP236
|
3.5
|
34.8
|
0.1
|
H
|
A:ASP236
|
3.5
|
34.8
|
0.1
|
HE3
|
A:MET282
|
3.5
|
88.1
|
0.4
|
HE3
|
A:MET282
|
3.5
|
88.1
|
0.4
|
CB
|
A:MET235
|
3.5
|
27.8
|
0.4
|
CB
|
A:MET235
|
3.5
|
27.8
|
0.4
|
HB3
|
A:MET235
|
3.5
|
36.9
|
0.1
|
HB3
|
A:MET235
|
3.5
|
36.9
|
0.1
|
OD1
|
A:ASP236
|
3.6
|
55.9
|
0.4
|
OD1
|
A:ASP236
|
3.6
|
55.9
|
0.4
|
HG23
|
A:ILE281
|
3.7
|
89.5
|
0.4
|
HG23
|
A:ILE281
|
3.7
|
89.5
|
0.4
|
HD13
|
A:ILE281
|
3.7
|
84.1
|
0.4
|
HD13
|
A:ILE281
|
3.7
|
84.1
|
0.4
|
HB2
|
A:ALA278
|
3.7
|
47.2
|
0.4
|
HB2
|
A:ALA278
|
3.7
|
47.2
|
0.4
|
N
|
A:ASP236
|
3.8
|
29.0
|
0.1
|
N
|
A:ASP236
|
3.8
|
29.0
|
0.1
|
HB1
|
A:ALA278
|
3.8
|
48.5
|
0.1
|
HB1
|
A:ALA278
|
3.8
|
48.5
|
0.1
|
CB
|
A:MET235
|
3.8
|
30.7
|
0.1
|
CB
|
A:MET235
|
3.8
|
30.7
|
0.1
|
HA
|
A:ASP236
|
3.9
|
38.1
|
0.1
|
HA
|
A:ASP236
|
3.9
|
38.1
|
0.1
|
HG12
|
A:ILE281
|
3.9
|
98.0
|
0.4
|
HG12
|
A:ILE281
|
3.9
|
98.0
|
0.4
|
C07
|
A:7MU402
|
3.9
|
37.2
|
0.1
|
C07
|
A:7MU402
|
3.9
|
37.2
|
0.1
|
HE1
|
A:MET235
|
3.9
|
61.5
|
0.4
|
HE1
|
A:MET235
|
3.9
|
61.5
|
0.4
|
CD1
|
A:ILE281
|
3.9
|
61.7
|
0.1
|
CD1
|
A:ILE281
|
3.9
|
61.7
|
0.1
|
HB2
|
A:ALA278
|
3.9
|
48.5
|
0.1
|
HB2
|
A:ALA278
|
3.9
|
48.5
|
0.1
|
C05
|
A:7MU402
|
3.9
|
35.8
|
0.1
|
C05
|
A:7MU402
|
3.9
|
35.8
|
0.1
|
O
|
A:LEU232
|
4.0
|
27.4
|
0.4
|
O
|
A:LEU232
|
4.0
|
27.4
|
0.4
|
HB
|
A:ILE281
|
4.0
|
77.7
|
0.4
|
HB
|
A:ILE281
|
4.0
|
77.7
|
0.4
|
HD21
|
A:LEU232
|
4.0
|
34.9
|
0.1
|
HD21
|
A:LEU232
|
4.0
|
34.9
|
0.1
|
CB
|
A:ASP236
|
4.0
|
38.0
|
0.1
|
CB
|
A:ASP236
|
4.0
|
38.0
|
0.1
|
CA
|
A:ALA278
|
4.0
|
46.0
|
0.1
|
CA
|
A:ALA278
|
4.0
|
46.0
|
0.1
|
CB
|
A:ILE281
|
4.0
|
64.8
|
0.4
|
CB
|
A:ILE281
|
4.0
|
64.8
|
0.4
|
HB1
|
A:ALA278
|
4.1
|
47.2
|
0.4
|
HB1
|
A:ALA278
|
4.1
|
47.2
|
0.4
|
O
|
A:LEU232
|
4.1
|
28.1
|
0.1
|
O
|
A:LEU232
|
4.1
|
28.1
|
0.1
|
C
|
A:MET235
|
4.1
|
31.7
|
0.4
|
C
|
A:MET235
|
4.1
|
31.7
|
0.4
|
CA
|
A:ALA278
|
4.1
|
45.2
|
0.4
|
CA
|
A:ALA278
|
4.1
|
45.2
|
0.4
|
CB
|
A:ALA278
|
4.1
|
40.4
|
0.1
|
CB
|
A:ALA278
|
4.1
|
40.4
|
0.1
|
CA
|
A:ASP236
|
4.1
|
31.8
|
0.1
|
CA
|
A:ASP236
|
4.1
|
31.8
|
0.1
|
N
|
A:ASP236
|
4.1
|
27.9
|
0.4
|
N
|
A:ASP236
|
4.1
|
27.9
|
0.4
|
HD21
|
A:LEU232
|
4.1
|
34.5
|
0.4
|
HD21
|
A:LEU232
|
4.1
|
34.5
|
0.4
|
CB
|
A:ALA278
|
4.2
|
39.3
|
0.4
|
CB
|
A:ALA278
|
4.2
|
39.3
|
0.4
|
H
|
A:ASP236
|
4.2
|
33.5
|
0.4
|
H
|
A:ASP236
|
4.2
|
33.5
|
0.4
|
HA
|
A:LEU232
|
4.2
|
31.0
|
0.1
|
HA
|
A:LEU232
|
4.2
|
31.0
|
0.1
|
HD23
|
A:LEU232
|
4.2
|
34.5
|
0.4
|
HD23
|
A:LEU232
|
4.2
|
34.5
|
0.4
|
CG
|
A:ASP236
|
4.3
|
50.5
|
0.4
|
CG
|
A:ASP236
|
4.3
|
50.5
|
0.4
|
HA
|
A:LEU232
|
4.3
|
29.5
|
0.4
|
HA
|
A:LEU232
|
4.3
|
29.5
|
0.4
|
CG1
|
A:ILE281
|
4.3
|
81.7
|
0.4
|
CG1
|
A:ILE281
|
4.3
|
81.7
|
0.4
|
HD13
|
A:ILE281
|
4.3
|
74.0
|
0.1
|
HD13
|
A:ILE281
|
4.3
|
74.0
|
0.1
|
CE
|
A:MET282
|
4.3
|
73.4
|
0.4
|
CE
|
A:MET282
|
4.3
|
73.4
|
0.4
|
HE1
|
A:MET282
|
4.3
|
88.1
|
0.4
|
HE1
|
A:MET282
|
4.3
|
88.1
|
0.4
|
HA
|
A:ASP236
|
4.3
|
34.5
|
0.4
|
HA
|
A:ASP236
|
4.3
|
34.5
|
0.4
|
O
|
A:ALA278
|
4.3
|
52.7
|
0.4
|
O
|
A:ALA278
|
4.3
|
52.7
|
0.4
|
N06
|
A:7MU402
|
4.4
|
36.7
|
0.1
|
N06
|
A:7MU402
|
4.4
|
36.7
|
0.1
|
OD1
|
A:ASP236
|
4.4
|
39.8
|
0.1
|
OD1
|
A:ASP236
|
4.4
|
39.8
|
0.1
|
C
|
A:MET235
|
4.4
|
32.9
|
0.1
|
C
|
A:MET235
|
4.4
|
32.9
|
0.1
|
CA
|
A:MET235
|
4.4
|
29.0
|
0.4
|
CA
|
A:MET235
|
4.4
|
29.0
|
0.4
|
O
|
A:MET235
|
4.4
|
33.2
|
0.4
|
O
|
A:MET235
|
4.4
|
33.2
|
0.4
|
CD1
|
A:ILE281
|
4.4
|
70.1
|
0.4
|
CD1
|
A:ILE281
|
4.4
|
70.1
|
0.4
|
CG
|
A:ASP236
|
4.5
|
45.5
|
0.1
|
CG
|
A:ASP236
|
4.5
|
45.5
|
0.1
|
HD23
|
A:LEU232
|
4.5
|
34.9
|
0.1
|
HD23
|
A:LEU232
|
4.5
|
34.9
|
0.1
|
HG22
|
A:ILE281
|
4.6
|
64.3
|
0.1
|
HG22
|
A:ILE281
|
4.6
|
64.3
|
0.1
|
CG
|
A:MET235
|
4.6
|
28.1
|
0.4
|
CG
|
A:MET235
|
4.6
|
28.1
|
0.4
|
CB
|
A:ILE281
|
4.6
|
64.4
|
0.1
|
CB
|
A:ILE281
|
4.6
|
64.4
|
0.1
|
HG3
|
A:MET282
|
4.6
|
94.9
|
0.4
|
HG3
|
A:MET282
|
4.6
|
94.9
|
0.4
|
CE
|
A:MET235
|
4.7
|
51.2
|
0.4
|
CE
|
A:MET235
|
4.7
|
51.2
|
0.4
|
HD11
|
A:ILE281
|
4.7
|
74.0
|
0.1
|
HD11
|
A:ILE281
|
4.7
|
74.0
|
0.1
|
CA
|
A:ASP236
|
4.7
|
28.7
|
0.4
|
CA
|
A:ASP236
|
4.7
|
28.7
|
0.4
|
HB3
|
A:LEU232
|
4.7
|
29.8
|
0.1
|
HB3
|
A:LEU232
|
4.7
|
29.8
|
0.1
|
CD2
|
A:LEU232
|
4.7
|
28.7
|
0.4
|
CD2
|
A:LEU232
|
4.7
|
28.7
|
0.4
|
SD
|
A:MET235
|
4.7
|
35.4
|
0.4
|
SD
|
A:MET235
|
4.7
|
35.4
|
0.4
|
HG23
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
HG23
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
O
|
A:ALA278
|
4.7
|
54.6
|
0.1
|
O
|
A:ALA278
|
4.7
|
54.6
|
0.1
|
CD2
|
A:LEU232
|
4.7
|
29.1
|
0.1
|
CD2
|
A:LEU232
|
4.7
|
29.1
|
0.1
|
CA
|
A:MET235
|
4.7
|
30.1
|
0.1
|
CA
|
A:MET235
|
4.7
|
30.1
|
0.1
|
H5
|
A:7MU402
|
4.7
|
44.7
|
0.1
|
H5
|
A:7MU402
|
4.7
|
44.7
|
0.1
|
C
|
A:ALA278
|
4.7
|
54.4
|
0.4
|
C
|
A:ALA278
|
4.7
|
54.4
|
0.4
|
HB3
|
A:LEU232
|
4.7
|
29.7
|
0.4
|
HB3
|
A:LEU232
|
4.7
|
29.7
|
0.4
|
HE2
|
A:MET282
|
4.8
|
88.1
|
0.4
|
HE2
|
A:MET282
|
4.8
|
88.1
|
0.4
|
HB3
|
A:ASP236
|
4.8
|
45.6
|
0.1
|
HB3
|
A:ASP236
|
4.8
|
45.6
|
0.1
|
OD2
|
A:ASP236
|
4.8
|
57.8
|
0.4
|
OD2
|
A:ASP236
|
4.8
|
57.8
|
0.4
|
O
|
A:MET235
|
4.8
|
31.9
|
0.1
|
O
|
A:MET235
|
4.8
|
31.9
|
0.1
|
SD
|
A:MET235
|
4.9
|
38.9
|
0.1
|
SD
|
A:MET235
|
4.9
|
38.9
|
0.1
|
CG2
|
A:ILE281
|
4.9
|
53.6
|
0.1
|
CG2
|
A:ILE281
|
4.9
|
53.6
|
0.1
|
C
|
A:LEU232
|
4.9
|
23.4
|
0.4
|
C
|
A:LEU232
|
4.9
|
23.4
|
0.4
|
HE1
|
A:MET235
|
4.9
|
54.3
|
0.1
|
HE1
|
A:MET235
|
4.9
|
54.3
|
0.1
|
CG
|
A:MET235
|
4.9
|
27.6
|
0.1
|
CG
|
A:MET235
|
4.9
|
27.6
|
0.1
|
C
|
A:ALA278
|
4.9
|
51.6
|
0.1
|
C
|
A:ALA278
|
4.9
|
51.6
|
0.1
|
N
|
A:ALA278
|
4.9
|
37.4
|
0.1
|
N
|
A:ALA278
|
4.9
|
37.4
|
0.1
|
CB
|
A:ASP236
|
4.9
|
35.8
|
0.4
|
CB
|
A:ASP236
|
4.9
|
35.8
|
0.4
|
C
|
A:LEU232
|
4.9
|
26.0
|
0.1
|
C
|
A:LEU232
|
4.9
|
26.0
|
0.1
|
HD12
|
A:ILE281
|
5.0
|
84.1
|
0.4
|
HD12
|
A:ILE281
|
5.0
|
84.1
|
0.4
|
CA
|
A:LEU232
|
5.0
|
25.8
|
0.1
|
CA
|
A:LEU232
|
5.0
|
25.8
|
0.1
|
CA
|
A:LEU232
|
5.0
|
24.6
|
0.4
|
CA
|
A:LEU232
|
5.0
|
24.6
|
0.4
|
HB2
|
A:ASP236
|
5.0
|
43.0
|
0.4
|
HB2
|
A:ASP236
|
5.0
|
43.0
|
0.4
|
|
Chlorine binding site 4 out
of 6 in 5qed
Go back to
Chlorine Binding Sites List in 5qed
Chlorine binding site 4 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
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_FMOPL000538A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:37.0
occ:0.12
|
CL
|
A:7MU402
|
0.0
|
37.0
|
0.1
|
CL
|
A:7MU402
|
0.0
|
37.0
|
0.1
|
C09
|
A:7MU402
|
1.6
|
30.8
|
0.1
|
C09
|
A:7MU402
|
1.6
|
30.8
|
0.1
|
HG22
|
A:ILE281
|
2.2
|
89.5
|
0.4
|
HG22
|
A:ILE281
|
2.2
|
89.5
|
0.4
|
C08
|
A:7MU402
|
2.6
|
32.5
|
0.1
|
C08
|
A:7MU402
|
2.6
|
32.5
|
0.1
|
C10
|
A:7MU402
|
2.6
|
29.9
|
0.1
|
C10
|
A:7MU402
|
2.6
|
29.9
|
0.1
|
HG12
|
A:ILE281
|
2.7
|
80.7
|
0.1
|
HG12
|
A:ILE281
|
2.7
|
80.7
|
0.1
|
H6
|
A:7MU402
|
2.8
|
39.0
|
0.1
|
H6
|
A:7MU402
|
2.8
|
39.0
|
0.1
|
H7
|
A:7MU402
|
2.8
|
35.8
|
0.1
|
H7
|
A:7MU402
|
2.8
|
35.8
|
0.1
|
HB2
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HB2
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HB3
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HB3
|
A:MET235
|
3.0
|
33.4
|
0.4
|
HA
|
A:ALA278
|
3.1
|
55.1
|
0.1
|
HA
|
A:ALA278
|
3.1
|
55.1
|
0.1
|
CG2
|
A:ILE281
|
3.2
|
74.5
|
0.4
|
CG2
|
A:ILE281
|
3.2
|
74.5
|
0.4
|
HG13
|
A:ILE281
|
3.2
|
80.7
|
0.1
|
HG13
|
A:ILE281
|
3.2
|
80.7
|
0.1
|
HB2
|
A:MET235
|
3.2
|
36.9
|
0.1
|
HB2
|
A:MET235
|
3.2
|
36.9
|
0.1
|
HA
|
A:ALA278
|
3.3
|
54.3
|
0.4
|
HA
|
A:ALA278
|
3.3
|
54.3
|
0.4
|
HB2
|
A:ASP236
|
3.3
|
45.6
|
0.1
|
HB2
|
A:ASP236
|
3.3
|
45.6
|
0.1
|
CG1
|
A:ILE281
|
3.3
|
67.2
|
0.1
|
CG1
|
A:ILE281
|
3.3
|
67.2
|
0.1
|
HD12
|
A:ILE281
|
3.4
|
74.0
|
0.1
|
HD12
|
A:ILE281
|
3.4
|
74.0
|
0.1
|
HG21
|
A:ILE281
|
3.4
|
89.5
|
0.4
|
HG21
|
A:ILE281
|
3.4
|
89.5
|
0.4
|
H
|
A:ASP236
|
3.5
|
34.8
|
0.1
|
H
|
A:ASP236
|
3.5
|
34.8
|
0.1
|
HE3
|
A:MET282
|
3.5
|
88.1
|
0.4
|
HE3
|
A:MET282
|
3.5
|
88.1
|
0.4
|
CB
|
A:MET235
|
3.5
|
27.8
|
0.4
|
CB
|
A:MET235
|
3.5
|
27.8
|
0.4
|
HB3
|
A:MET235
|
3.5
|
36.9
|
0.1
|
HB3
|
A:MET235
|
3.5
|
36.9
|
0.1
|
OD1
|
A:ASP236
|
3.6
|
55.9
|
0.4
|
OD1
|
A:ASP236
|
3.6
|
55.9
|
0.4
|
HG23
|
A:ILE281
|
3.7
|
89.5
|
0.4
|
HG23
|
A:ILE281
|
3.7
|
89.5
|
0.4
|
HD13
|
A:ILE281
|
3.7
|
84.1
|
0.4
|
HD13
|
A:ILE281
|
3.7
|
84.1
|
0.4
|
HB2
|
A:ALA278
|
3.7
|
47.2
|
0.4
|
HB2
|
A:ALA278
|
3.7
|
47.2
|
0.4
|
N
|
A:ASP236
|
3.8
|
29.0
|
0.1
|
N
|
A:ASP236
|
3.8
|
29.0
|
0.1
|
HB1
|
A:ALA278
|
3.8
|
48.5
|
0.1
|
HB1
|
A:ALA278
|
3.8
|
48.5
|
0.1
|
CB
|
A:MET235
|
3.8
|
30.7
|
0.1
|
CB
|
A:MET235
|
3.8
|
30.7
|
0.1
|
HA
|
A:ASP236
|
3.9
|
38.1
|
0.1
|
HA
|
A:ASP236
|
3.9
|
38.1
|
0.1
|
HG12
|
A:ILE281
|
3.9
|
98.0
|
0.4
|
HG12
|
A:ILE281
|
3.9
|
98.0
|
0.4
|
C07
|
A:7MU402
|
3.9
|
37.2
|
0.1
|
C07
|
A:7MU402
|
3.9
|
37.2
|
0.1
|
HE1
|
A:MET235
|
3.9
|
61.5
|
0.4
|
HE1
|
A:MET235
|
3.9
|
61.5
|
0.4
|
CD1
|
A:ILE281
|
3.9
|
61.7
|
0.1
|
CD1
|
A:ILE281
|
3.9
|
61.7
|
0.1
|
HB2
|
A:ALA278
|
3.9
|
48.5
|
0.1
|
HB2
|
A:ALA278
|
3.9
|
48.5
|
0.1
|
C05
|
A:7MU402
|
3.9
|
35.8
|
0.1
|
C05
|
A:7MU402
|
3.9
|
35.8
|
0.1
|
O
|
A:LEU232
|
4.0
|
27.4
|
0.4
|
O
|
A:LEU232
|
4.0
|
27.4
|
0.4
|
HB
|
A:ILE281
|
4.0
|
77.7
|
0.4
|
HB
|
A:ILE281
|
4.0
|
77.7
|
0.4
|
HD21
|
A:LEU232
|
4.0
|
34.9
|
0.1
|
HD21
|
A:LEU232
|
4.0
|
34.9
|
0.1
|
CB
|
A:ASP236
|
4.0
|
38.0
|
0.1
|
CB
|
A:ASP236
|
4.0
|
38.0
|
0.1
|
CA
|
A:ALA278
|
4.0
|
46.0
|
0.1
|
CA
|
A:ALA278
|
4.0
|
46.0
|
0.1
|
CB
|
A:ILE281
|
4.0
|
64.8
|
0.4
|
CB
|
A:ILE281
|
4.0
|
64.8
|
0.4
|
HB1
|
A:ALA278
|
4.1
|
47.2
|
0.4
|
HB1
|
A:ALA278
|
4.1
|
47.2
|
0.4
|
O
|
A:LEU232
|
4.1
|
28.1
|
0.1
|
O
|
A:LEU232
|
4.1
|
28.1
|
0.1
|
C
|
A:MET235
|
4.1
|
31.7
|
0.4
|
C
|
A:MET235
|
4.1
|
31.7
|
0.4
|
CA
|
A:ALA278
|
4.1
|
45.2
|
0.4
|
CA
|
A:ALA278
|
4.1
|
45.2
|
0.4
|
CB
|
A:ALA278
|
4.1
|
40.4
|
0.1
|
CB
|
A:ALA278
|
4.1
|
40.4
|
0.1
|
CA
|
A:ASP236
|
4.1
|
31.8
|
0.1
|
CA
|
A:ASP236
|
4.1
|
31.8
|
0.1
|
N
|
A:ASP236
|
4.1
|
27.9
|
0.4
|
N
|
A:ASP236
|
4.1
|
27.9
|
0.4
|
HD21
|
A:LEU232
|
4.1
|
34.5
|
0.4
|
HD21
|
A:LEU232
|
4.1
|
34.5
|
0.4
|
CB
|
A:ALA278
|
4.2
|
39.3
|
0.4
|
CB
|
A:ALA278
|
4.2
|
39.3
|
0.4
|
H
|
A:ASP236
|
4.2
|
33.5
|
0.4
|
H
|
A:ASP236
|
4.2
|
33.5
|
0.4
|
HA
|
A:LEU232
|
4.2
|
31.0
|
0.1
|
HA
|
A:LEU232
|
4.2
|
31.0
|
0.1
|
HD23
|
A:LEU232
|
4.2
|
34.5
|
0.4
|
HD23
|
A:LEU232
|
4.2
|
34.5
|
0.4
|
CG
|
A:ASP236
|
4.3
|
50.5
|
0.4
|
CG
|
A:ASP236
|
4.3
|
50.5
|
0.4
|
HA
|
A:LEU232
|
4.3
|
29.5
|
0.4
|
HA
|
A:LEU232
|
4.3
|
29.5
|
0.4
|
CG1
|
A:ILE281
|
4.3
|
81.7
|
0.4
|
CG1
|
A:ILE281
|
4.3
|
81.7
|
0.4
|
HD13
|
A:ILE281
|
4.3
|
74.0
|
0.1
|
HD13
|
A:ILE281
|
4.3
|
74.0
|
0.1
|
CE
|
A:MET282
|
4.3
|
73.4
|
0.4
|
CE
|
A:MET282
|
4.3
|
73.4
|
0.4
|
HE1
|
A:MET282
|
4.3
|
88.1
|
0.4
|
HE1
|
A:MET282
|
4.3
|
88.1
|
0.4
|
HA
|
A:ASP236
|
4.3
|
34.5
|
0.4
|
HA
|
A:ASP236
|
4.3
|
34.5
|
0.4
|
O
|
A:ALA278
|
4.3
|
52.7
|
0.4
|
O
|
A:ALA278
|
4.3
|
52.7
|
0.4
|
N06
|
A:7MU402
|
4.4
|
36.7
|
0.1
|
N06
|
A:7MU402
|
4.4
|
36.7
|
0.1
|
OD1
|
A:ASP236
|
4.4
|
39.8
|
0.1
|
OD1
|
A:ASP236
|
4.4
|
39.8
|
0.1
|
C
|
A:MET235
|
4.4
|
32.9
|
0.1
|
C
|
A:MET235
|
4.4
|
32.9
|
0.1
|
CA
|
A:MET235
|
4.4
|
29.0
|
0.4
|
CA
|
A:MET235
|
4.4
|
29.0
|
0.4
|
O
|
A:MET235
|
4.4
|
33.2
|
0.4
|
O
|
A:MET235
|
4.4
|
33.2
|
0.4
|
CD1
|
A:ILE281
|
4.4
|
70.1
|
0.4
|
CD1
|
A:ILE281
|
4.4
|
70.1
|
0.4
|
CG
|
A:ASP236
|
4.5
|
45.5
|
0.1
|
CG
|
A:ASP236
|
4.5
|
45.5
|
0.1
|
HD23
|
A:LEU232
|
4.5
|
34.9
|
0.1
|
HD23
|
A:LEU232
|
4.5
|
34.9
|
0.1
|
HG22
|
A:ILE281
|
4.6
|
64.3
|
0.1
|
HG22
|
A:ILE281
|
4.6
|
64.3
|
0.1
|
CG
|
A:MET235
|
4.6
|
28.1
|
0.4
|
CG
|
A:MET235
|
4.6
|
28.1
|
0.4
|
CB
|
A:ILE281
|
4.6
|
64.4
|
0.1
|
CB
|
A:ILE281
|
4.6
|
64.4
|
0.1
|
HG3
|
A:MET282
|
4.6
|
94.9
|
0.4
|
HG3
|
A:MET282
|
4.6
|
94.9
|
0.4
|
CE
|
A:MET235
|
4.7
|
51.2
|
0.4
|
CE
|
A:MET235
|
4.7
|
51.2
|
0.4
|
HD11
|
A:ILE281
|
4.7
|
74.0
|
0.1
|
HD11
|
A:ILE281
|
4.7
|
74.0
|
0.1
|
CA
|
A:ASP236
|
4.7
|
28.7
|
0.4
|
CA
|
A:ASP236
|
4.7
|
28.7
|
0.4
|
HB3
|
A:LEU232
|
4.7
|
29.8
|
0.1
|
HB3
|
A:LEU232
|
4.7
|
29.8
|
0.1
|
CD2
|
A:LEU232
|
4.7
|
28.7
|
0.4
|
CD2
|
A:LEU232
|
4.7
|
28.7
|
0.4
|
SD
|
A:MET235
|
4.7
|
35.4
|
0.4
|
SD
|
A:MET235
|
4.7
|
35.4
|
0.4
|
HG23
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
HG23
|
A:ILE281
|
4.7
|
64.3
|
0.1
|
O
|
A:ALA278
|
4.7
|
54.6
|
0.1
|
O
|
A:ALA278
|
4.7
|
54.6
|
0.1
|
CD2
|
A:LEU232
|
4.7
|
29.1
|
0.1
|
CD2
|
A:LEU232
|
4.7
|
29.1
|
0.1
|
CA
|
A:MET235
|
4.7
|
30.1
|
0.1
|
CA
|
A:MET235
|
4.7
|
30.1
|
0.1
|
H5
|
A:7MU402
|
4.7
|
44.7
|
0.1
|
H5
|
A:7MU402
|
4.7
|
44.7
|
0.1
|
C
|
A:ALA278
|
4.7
|
54.4
|
0.4
|
C
|
A:ALA278
|
4.7
|
54.4
|
0.4
|
HB3
|
A:LEU232
|
4.7
|
29.7
|
0.4
|
HB3
|
A:LEU232
|
4.7
|
29.7
|
0.4
|
HE2
|
A:MET282
|
4.8
|
88.1
|
0.4
|
HE2
|
A:MET282
|
4.8
|
88.1
|
0.4
|
HB3
|
A:ASP236
|
4.8
|
45.6
|
0.1
|
HB3
|
A:ASP236
|
4.8
|
45.6
|
0.1
|
OD2
|
A:ASP236
|
4.8
|
57.8
|
0.4
|
OD2
|
A:ASP236
|
4.8
|
57.8
|
0.4
|
O
|
A:MET235
|
4.8
|
31.9
|
0.1
|
O
|
A:MET235
|
4.8
|
31.9
|
0.1
|
SD
|
A:MET235
|
4.9
|
38.9
|
0.1
|
SD
|
A:MET235
|
4.9
|
38.9
|
0.1
|
CG2
|
A:ILE281
|
4.9
|
53.6
|
0.1
|
CG2
|
A:ILE281
|
4.9
|
53.6
|
0.1
|
C
|
A:LEU232
|
4.9
|
23.4
|
0.4
|
C
|
A:LEU232
|
4.9
|
23.4
|
0.4
|
HE1
|
A:MET235
|
4.9
|
54.3
|
0.1
|
HE1
|
A:MET235
|
4.9
|
54.3
|
0.1
|
CG
|
A:MET235
|
4.9
|
27.6
|
0.1
|
CG
|
A:MET235
|
4.9
|
27.6
|
0.1
|
C
|
A:ALA278
|
4.9
|
51.6
|
0.1
|
C
|
A:ALA278
|
4.9
|
51.6
|
0.1
|
N
|
A:ALA278
|
4.9
|
37.4
|
0.1
|
N
|
A:ALA278
|
4.9
|
37.4
|
0.1
|
CB
|
A:ASP236
|
4.9
|
35.8
|
0.4
|
CB
|
A:ASP236
|
4.9
|
35.8
|
0.4
|
C
|
A:LEU232
|
4.9
|
26.0
|
0.1
|
C
|
A:LEU232
|
4.9
|
26.0
|
0.1
|
HD12
|
A:ILE281
|
5.0
|
84.1
|
0.4
|
HD12
|
A:ILE281
|
5.0
|
84.1
|
0.4
|
CA
|
A:LEU232
|
5.0
|
25.8
|
0.1
|
CA
|
A:LEU232
|
5.0
|
25.8
|
0.1
|
CA
|
A:LEU232
|
5.0
|
24.6
|
0.4
|
CA
|
A:LEU232
|
5.0
|
24.6
|
0.4
|
HB2
|
A:ASP236
|
5.0
|
43.0
|
0.4
|
HB2
|
A:ASP236
|
5.0
|
43.0
|
0.4
|
|
Chlorine binding site 5 out
of 6 in 5qed
Go back to
Chlorine Binding Sites List in 5qed
Chlorine binding site 5 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl403
b:56.0
occ:0.12
|
CL
|
A:7MU403
|
0.0
|
56.0
|
0.1
|
CL
|
A:7MU403
|
0.0
|
56.0
|
0.1
|
C09
|
A:7MU403
|
1.7
|
42.0
|
0.1
|
C09
|
A:7MU403
|
1.7
|
42.0
|
0.1
|
C08
|
A:7MU403
|
2.6
|
36.0
|
0.1
|
C08
|
A:7MU403
|
2.6
|
36.0
|
0.1
|
H6
|
A:7MU403
|
2.7
|
43.2
|
0.1
|
H6
|
A:7MU403
|
2.7
|
43.2
|
0.1
|
C10
|
A:7MU403
|
2.8
|
43.9
|
0.1
|
C10
|
A:7MU403
|
2.8
|
43.9
|
0.1
|
H7
|
A:7MU403
|
3.0
|
52.7
|
0.1
|
H7
|
A:7MU403
|
3.0
|
52.7
|
0.1
|
O
|
A:HOH705
|
3.6
|
86.2
|
1.0
|
C07
|
A:7MU403
|
3.9
|
35.6
|
0.1
|
C07
|
A:7MU403
|
3.9
|
35.6
|
0.1
|
C05
|
A:7MU403
|
4.1
|
36.7
|
0.1
|
C05
|
A:7MU403
|
4.1
|
36.7
|
0.1
|
N06
|
A:7MU403
|
4.5
|
40.0
|
0.1
|
N06
|
A:7MU403
|
4.5
|
40.0
|
0.1
|
HG2
|
A:PRO206
|
4.6
|
46.8
|
0.4
|
HG2
|
A:PRO206
|
4.6
|
46.8
|
0.4
|
HG3
|
A:PRO206
|
4.7
|
43.4
|
0.1
|
HG3
|
A:PRO206
|
4.7
|
43.4
|
0.1
|
H5
|
A:7MU403
|
4.7
|
42.7
|
0.1
|
H5
|
A:7MU403
|
4.7
|
42.7
|
0.1
|
|
Chlorine binding site 6 out
of 6 in 5qed
Go back to
Chlorine Binding Sites List in 5qed
Chlorine binding site 6 out
of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000538A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl403
b:56.0
occ:0.12
|
CL
|
A:7MU403
|
0.0
|
56.0
|
0.1
|
CL
|
A:7MU403
|
0.0
|
56.0
|
0.1
|
C09
|
A:7MU403
|
1.7
|
42.0
|
0.1
|
C09
|
A:7MU403
|
1.7
|
42.0
|
0.1
|
C08
|
A:7MU403
|
2.6
|
36.0
|
0.1
|
C08
|
A:7MU403
|
2.6
|
36.0
|
0.1
|
H6
|
A:7MU403
|
2.7
|
43.2
|
0.1
|
H6
|
A:7MU403
|
2.7
|
43.2
|
0.1
|
C10
|
A:7MU403
|
2.8
|
43.9
|
0.1
|
C10
|
A:7MU403
|
2.8
|
43.9
|
0.1
|
H7
|
A:7MU403
|
3.0
|
52.7
|
0.1
|
H7
|
A:7MU403
|
3.0
|
52.7
|
0.1
|
O
|
A:HOH705
|
3.6
|
86.2
|
1.0
|
C07
|
A:7MU403
|
3.9
|
35.6
|
0.1
|
C07
|
A:7MU403
|
3.9
|
35.6
|
0.1
|
C05
|
A:7MU403
|
4.1
|
36.7
|
0.1
|
C05
|
A:7MU403
|
4.1
|
36.7
|
0.1
|
N06
|
A:7MU403
|
4.5
|
40.0
|
0.1
|
N06
|
A:7MU403
|
4.5
|
40.0
|
0.1
|
HG2
|
A:PRO206
|
4.6
|
46.8
|
0.4
|
HG2
|
A:PRO206
|
4.6
|
46.8
|
0.4
|
HG3
|
A:PRO206
|
4.7
|
43.4
|
0.1
|
HG3
|
A:PRO206
|
4.7
|
43.4
|
0.1
|
H5
|
A:7MU403
|
4.7
|
42.7
|
0.1
|
H5
|
A:7MU403
|
4.7
|
42.7
|
0.1
|
|
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 15:30:48 2024
|