Chlorine in PDB 5qfz: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A, PDB code: 5qfz
was solved by
D.A.Keedy,
Z.B.Hill,
J.T.Biel,
E.Kang,
T.J.Rettenmaier,
J.Brandao-Neto,
F.Von Delft,
J.A.Wells,
J.S.Fraser,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
62.84 /
1.72
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.825,
89.825,
106.589,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
18.4 /
21.6
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A
(pdb code 5qfz). 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_FMOPL000711A, PDB code: 5qfz:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 5qfz
Go back to
Chlorine Binding Sites List in 5qfz
Chlorine binding site 1 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A
 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_FMOPL000711A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:63.0
occ:0.09
|
CL1
|
A:GW1401
|
0.0
|
63.0
|
0.1
|
|
CL1
|
A:GW1401
|
0.0
|
63.0
|
0.1
|
|
C3
|
A:GW1401
|
1.6
|
38.5
|
0.1
|
|
C3
|
A:GW1401
|
1.6
|
38.5
|
0.1
|
|
C4
|
A:GW1401
|
2.5
|
36.4
|
0.1
|
|
C4
|
A:GW1401
|
2.5
|
36.4
|
0.1
|
|
H1
|
A:GW1401
|
2.6
|
43.6
|
0.1
|
|
H1
|
A:GW1401
|
2.6
|
43.6
|
0.1
|
|
H8
|
A:GW1401
|
2.7
|
53.0
|
0.1
|
|
H8
|
A:GW1401
|
2.7
|
53.0
|
0.1
|
|
C2
|
A:GW1401
|
2.8
|
38.0
|
0.1
|
|
C2
|
A:GW1401
|
2.8
|
38.0
|
0.1
|
|
HB2
|
A:ALA189
|
2.9
|
42.0
|
1.0
|
|
C5
|
A:GW1401
|
3.6
|
44.9
|
0.1
|
|
C5
|
A:GW1401
|
3.6
|
44.9
|
0.1
|
|
C10
|
A:GW1401
|
3.6
|
44.1
|
0.1
|
|
C10
|
A:GW1401
|
3.6
|
44.1
|
0.1
|
|
HB1
|
A:ALA189
|
3.7
|
42.0
|
1.0
|
|
N2
|
A:GW1401
|
3.7
|
39.3
|
0.1
|
|
N2
|
A:GW1401
|
3.7
|
39.3
|
0.1
|
|
CB
|
A:ALA189
|
3.7
|
35.0
|
1.0
|
|
HD21
|
A:ASN193
|
3.8
|
48.0
|
0.4
|
|
N1
|
A:GW1401
|
3.8
|
45.8
|
0.1
|
|
N1
|
A:GW1401
|
3.8
|
45.8
|
0.1
|
|
N3
|
A:GW1401
|
3.8
|
46.4
|
0.1
|
|
N3
|
A:GW1401
|
3.8
|
46.4
|
0.1
|
|
H9
|
A:GW1401
|
4.0
|
53.0
|
0.1
|
|
H9
|
A:GW1401
|
4.0
|
53.0
|
0.1
|
|
HB3
|
A:ALA189
|
4.3
|
42.0
|
1.0
|
|
HA
|
A:ALA189
|
4.4
|
41.1
|
1.0
|
|
O1
|
A:GW1401
|
4.4
|
33.1
|
0.1
|
|
O1
|
A:GW1401
|
4.4
|
33.1
|
0.1
|
|
ND2
|
A:ASN193
|
4.6
|
40.0
|
0.4
|
|
CA
|
A:ALA189
|
4.7
|
34.3
|
1.0
|
|
C9
|
A:GW1401
|
4.8
|
32.2
|
0.1
|
|
C9
|
A:GW1401
|
4.8
|
32.2
|
0.1
|
|
H14
|
A:GW1401
|
4.9
|
38.7
|
0.1
|
|
H14
|
A:GW1401
|
4.9
|
38.7
|
0.1
|
|
HD22
|
A:ASN193
|
5.0
|
48.0
|
0.4
|
|
C6
|
A:GW1401
|
5.0
|
36.4
|
0.1
|
|
C6
|
A:GW1401
|
5.0
|
36.4
|
0.1
|
|
Chlorine binding site 2 out
of 4 in 5qfz
Go back to
Chlorine Binding Sites List in 5qfz
Chlorine binding site 2 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A
 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_FMOPL000711A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:63.0
occ:0.09
|
CL1
|
A:GW1401
|
0.0
|
63.0
|
0.1
|
|
CL1
|
A:GW1401
|
0.0
|
63.0
|
0.1
|
|
C3
|
A:GW1401
|
1.6
|
38.5
|
0.1
|
|
C3
|
A:GW1401
|
1.6
|
38.5
|
0.1
|
|
C4
|
A:GW1401
|
2.5
|
36.4
|
0.1
|
|
C4
|
A:GW1401
|
2.5
|
36.4
|
0.1
|
|
H1
|
A:GW1401
|
2.6
|
43.6
|
0.1
|
|
H1
|
A:GW1401
|
2.6
|
43.6
|
0.1
|
|
H8
|
A:GW1401
|
2.7
|
53.0
|
0.1
|
|
H8
|
A:GW1401
|
2.7
|
53.0
|
0.1
|
|
C2
|
A:GW1401
|
2.8
|
38.0
|
0.1
|
|
C2
|
A:GW1401
|
2.8
|
38.0
|
0.1
|
|
HB2
|
A:ALA189
|
2.9
|
42.0
|
1.0
|
|
C5
|
A:GW1401
|
3.6
|
44.9
|
0.1
|
|
C5
|
A:GW1401
|
3.6
|
44.9
|
0.1
|
|
C10
|
A:GW1401
|
3.6
|
44.1
|
0.1
|
|
C10
|
A:GW1401
|
3.6
|
44.1
|
0.1
|
|
HB1
|
A:ALA189
|
3.7
|
42.0
|
1.0
|
|
N2
|
A:GW1401
|
3.7
|
39.3
|
0.1
|
|
N2
|
A:GW1401
|
3.7
|
39.3
|
0.1
|
|
CB
|
A:ALA189
|
3.7
|
35.0
|
1.0
|
|
HD21
|
A:ASN193
|
3.8
|
48.0
|
0.4
|
|
N1
|
A:GW1401
|
3.8
|
45.8
|
0.1
|
|
N1
|
A:GW1401
|
3.8
|
45.8
|
0.1
|
|
N3
|
A:GW1401
|
3.8
|
46.4
|
0.1
|
|
N3
|
A:GW1401
|
3.8
|
46.4
|
0.1
|
|
H9
|
A:GW1401
|
4.0
|
53.0
|
0.1
|
|
H9
|
A:GW1401
|
4.0
|
53.0
|
0.1
|
|
HB3
|
A:ALA189
|
4.3
|
42.0
|
1.0
|
|
HA
|
A:ALA189
|
4.4
|
41.1
|
1.0
|
|
O1
|
A:GW1401
|
4.4
|
33.1
|
0.1
|
|
O1
|
A:GW1401
|
4.4
|
33.1
|
0.1
|
|
ND2
|
A:ASN193
|
4.6
|
40.0
|
0.4
|
|
CA
|
A:ALA189
|
4.7
|
34.3
|
1.0
|
|
C9
|
A:GW1401
|
4.8
|
32.2
|
0.1
|
|
C9
|
A:GW1401
|
4.8
|
32.2
|
0.1
|
|
H14
|
A:GW1401
|
4.9
|
38.7
|
0.1
|
|
H14
|
A:GW1401
|
4.9
|
38.7
|
0.1
|
|
HD22
|
A:ASN193
|
5.0
|
48.0
|
0.4
|
|
C6
|
A:GW1401
|
5.0
|
36.4
|
0.1
|
|
C6
|
A:GW1401
|
5.0
|
36.4
|
0.1
|
|
Chlorine binding site 3 out
of 4 in 5qfz
Go back to
Chlorine Binding Sites List in 5qfz
Chlorine binding site 3 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A
 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_FMOPL000711A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:55.1
occ:0.09
|
CL1
|
A:GW1402
|
0.0
|
55.1
|
0.1
|
|
CL1
|
A:GW1402
|
0.0
|
55.1
|
0.1
|
|
C3
|
A:GW1402
|
1.6
|
38.3
|
0.1
|
|
C3
|
A:GW1402
|
1.6
|
38.3
|
0.1
|
|
H9
|
A:GW1402
|
2.5
|
54.1
|
0.1
|
|
H9
|
A:GW1402
|
2.5
|
54.1
|
0.1
|
|
C4
|
A:GW1402
|
2.6
|
27.7
|
0.1
|
|
C4
|
A:GW1402
|
2.6
|
27.8
|
0.1
|
|
C2
|
A:GW1402
|
2.7
|
28.3
|
0.1
|
|
C2
|
A:GW1402
|
2.7
|
28.3
|
0.1
|
|
H1
|
A:GW1402
|
2.7
|
33.3
|
0.1
|
|
H1
|
A:GW1402
|
2.7
|
33.3
|
0.1
|
|
HD1
|
A:PHE135
|
3.0
|
45.3
|
0.1
|
|
HD1
|
A:PHE135
|
3.0
|
45.3
|
0.1
|
|
HD1
|
A:PHE135
|
3.1
|
40.5
|
0.4
|
|
HD1
|
A:PHE135
|
3.1
|
40.5
|
0.4
|
|
HE1
|
A:PHE135
|
3.2
|
45.3
|
0.1
|
|
HE1
|
A:PHE135
|
3.2
|
45.3
|
0.1
|
|
C5
|
A:GW1402
|
3.2
|
48.4
|
0.1
|
|
C5
|
A:GW1402
|
3.2
|
48.4
|
0.1
|
|
HB
|
A:VAL92
|
3.4
|
31.8
|
1.0
|
|
C10
|
A:GW1402
|
3.4
|
45.1
|
0.1
|
|
C10
|
A:GW1402
|
3.4
|
45.1
|
0.1
|
|
O
|
A:HOH559
|
3.4
|
42.1
|
1.0
|
|
HE1
|
A:PHE135
|
3.5
|
39.7
|
0.4
|
|
HE1
|
A:PHE135
|
3.5
|
39.7
|
0.4
|
|
N3
|
A:GW1402
|
3.5
|
42.6
|
0.1
|
|
N3
|
A:GW1402
|
3.5
|
42.6
|
0.1
|
|
CD1
|
A:PHE135
|
3.7
|
37.8
|
0.1
|
|
CD1
|
A:PHE135
|
3.7
|
37.8
|
0.1
|
|
N2
|
A:GW1402
|
3.8
|
47.8
|
0.1
|
|
N2
|
A:GW1402
|
3.8
|
47.8
|
0.1
|
|
N1
|
A:GW1402
|
3.8
|
45.5
|
0.1
|
|
N1
|
A:GW1402
|
3.8
|
45.5
|
0.1
|
|
CE1
|
A:PHE135
|
3.8
|
37.7
|
0.1
|
|
CE1
|
A:PHE135
|
3.8
|
37.7
|
0.1
|
|
H8
|
A:GW1402
|
3.8
|
54.1
|
0.1
|
|
H8
|
A:GW1402
|
3.8
|
54.1
|
0.1
|
|
CD1
|
A:PHE135
|
3.9
|
33.8
|
0.4
|
|
CD1
|
A:PHE135
|
3.9
|
33.8
|
0.4
|
|
O1
|
A:GW1402
|
3.9
|
49.8
|
0.1
|
|
O1
|
A:GW1402
|
3.9
|
49.8
|
0.1
|
|
CE1
|
A:PHE135
|
4.0
|
33.0
|
0.4
|
|
CE1
|
A:PHE135
|
4.0
|
33.0
|
0.4
|
|
H4
|
A:GW1402
|
4.0
|
31.3
|
0.1
|
|
H4
|
A:GW1402
|
4.0
|
31.3
|
0.1
|
|
H6
|
A:GW1402
|
4.1
|
45.3
|
0.1
|
|
H6
|
A:GW1402
|
4.1
|
45.3
|
0.1
|
|
HG12
|
A:VAL92
|
4.2
|
91.8
|
1.0
|
|
CB
|
A:VAL92
|
4.3
|
26.5
|
1.0
|
|
C9
|
A:GW1402
|
4.4
|
17.5
|
0.1
|
|
C9
|
A:GW1402
|
4.4
|
17.5
|
0.1
|
|
O
|
A:PRO89
|
4.5
|
29.5
|
0.4
|
|
O
|
A:PRO89
|
4.5
|
29.5
|
0.4
|
|
HG11
|
A:VAL92
|
4.5
|
91.8
|
1.0
|
|
O
|
A:HOH658
|
4.5
|
47.9
|
1.0
|
|
C8
|
A:GW1402
|
4.6
|
37.7
|
0.1
|
|
C8
|
A:GW1402
|
4.6
|
37.7
|
0.1
|
|
CG1
|
A:VAL92
|
4.6
|
76.5
|
1.0
|
|
C7
|
A:GW1402
|
4.6
|
26.1
|
0.1
|
|
C7
|
A:GW1402
|
4.6
|
26.1
|
0.1
|
|
C6
|
A:GW1402
|
4.6
|
41.9
|
0.1
|
|
C6
|
A:GW1402
|
4.6
|
41.9
|
0.1
|
|
O
|
A:PRO89
|
4.6
|
33.5
|
0.1
|
|
O
|
A:PRO89
|
4.6
|
33.5
|
0.1
|
|
HE1
|
A:MET133
|
4.6
|
43.6
|
0.4
|
|
HE1
|
A:MET133
|
4.6
|
43.6
|
0.4
|
|
HG22
|
A:VAL92
|
4.6
|
34.6
|
1.0
|
|
H13
|
A:GW1402
|
4.6
|
21.0
|
0.1
|
|
H13
|
A:GW1402
|
4.6
|
21.1
|
0.1
|
|
HA
|
A:PHE135
|
4.7
|
35.0
|
0.4
|
|
HA
|
A:PHE135
|
4.7
|
35.0
|
0.4
|
|
H
|
A:GLY93
|
4.7
|
27.3
|
1.0
|
|
HA
|
A:PHE135
|
4.8
|
37.4
|
0.1
|
|
HA
|
A:PHE135
|
4.8
|
37.4
|
0.1
|
|
CG2
|
A:VAL92
|
4.9
|
28.8
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 5qfz
Go back to
Chlorine Binding Sites List in 5qfz
Chlorine binding site 4 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000711A
 Mono view
 Stereo pair view
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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_FMOPL000711A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:55.1
occ:0.09
|
CL1
|
A:GW1402
|
0.0
|
55.1
|
0.1
|
|
CL1
|
A:GW1402
|
0.0
|
55.1
|
0.1
|
|
C3
|
A:GW1402
|
1.6
|
38.3
|
0.1
|
|
C3
|
A:GW1402
|
1.6
|
38.3
|
0.1
|
|
H9
|
A:GW1402
|
2.5
|
54.1
|
0.1
|
|
H9
|
A:GW1402
|
2.5
|
54.1
|
0.1
|
|
C4
|
A:GW1402
|
2.6
|
27.7
|
0.1
|
|
C4
|
A:GW1402
|
2.6
|
27.8
|
0.1
|
|
C2
|
A:GW1402
|
2.7
|
28.3
|
0.1
|
|
C2
|
A:GW1402
|
2.7
|
28.3
|
0.1
|
|
H1
|
A:GW1402
|
2.7
|
33.3
|
0.1
|
|
H1
|
A:GW1402
|
2.7
|
33.3
|
0.1
|
|
HD1
|
A:PHE135
|
3.0
|
45.3
|
0.1
|
|
HD1
|
A:PHE135
|
3.0
|
45.3
|
0.1
|
|
HD1
|
A:PHE135
|
3.1
|
40.5
|
0.4
|
|
HD1
|
A:PHE135
|
3.1
|
40.5
|
0.4
|
|
HE1
|
A:PHE135
|
3.2
|
45.3
|
0.1
|
|
HE1
|
A:PHE135
|
3.2
|
45.3
|
0.1
|
|
C5
|
A:GW1402
|
3.2
|
48.4
|
0.1
|
|
C5
|
A:GW1402
|
3.2
|
48.4
|
0.1
|
|
HB
|
A:VAL92
|
3.4
|
31.8
|
1.0
|
|
C10
|
A:GW1402
|
3.4
|
45.1
|
0.1
|
|
C10
|
A:GW1402
|
3.4
|
45.1
|
0.1
|
|
O
|
A:HOH559
|
3.4
|
42.1
|
1.0
|
|
HE1
|
A:PHE135
|
3.5
|
39.7
|
0.4
|
|
HE1
|
A:PHE135
|
3.5
|
39.7
|
0.4
|
|
N3
|
A:GW1402
|
3.5
|
42.6
|
0.1
|
|
N3
|
A:GW1402
|
3.5
|
42.6
|
0.1
|
|
CD1
|
A:PHE135
|
3.7
|
37.8
|
0.1
|
|
CD1
|
A:PHE135
|
3.7
|
37.8
|
0.1
|
|
N2
|
A:GW1402
|
3.8
|
47.8
|
0.1
|
|
N2
|
A:GW1402
|
3.8
|
47.8
|
0.1
|
|
N1
|
A:GW1402
|
3.8
|
45.5
|
0.1
|
|
N1
|
A:GW1402
|
3.8
|
45.5
|
0.1
|
|
CE1
|
A:PHE135
|
3.8
|
37.7
|
0.1
|
|
CE1
|
A:PHE135
|
3.8
|
37.7
|
0.1
|
|
H8
|
A:GW1402
|
3.8
|
54.1
|
0.1
|
|
H8
|
A:GW1402
|
3.8
|
54.1
|
0.1
|
|
CD1
|
A:PHE135
|
3.9
|
33.8
|
0.4
|
|
CD1
|
A:PHE135
|
3.9
|
33.8
|
0.4
|
|
O1
|
A:GW1402
|
3.9
|
49.8
|
0.1
|
|
O1
|
A:GW1402
|
3.9
|
49.8
|
0.1
|
|
CE1
|
A:PHE135
|
4.0
|
33.0
|
0.4
|
|
CE1
|
A:PHE135
|
4.0
|
33.0
|
0.4
|
|
H4
|
A:GW1402
|
4.0
|
31.3
|
0.1
|
|
H4
|
A:GW1402
|
4.0
|
31.3
|
0.1
|
|
H6
|
A:GW1402
|
4.1
|
45.3
|
0.1
|
|
H6
|
A:GW1402
|
4.1
|
45.3
|
0.1
|
|
HG12
|
A:VAL92
|
4.2
|
91.8
|
1.0
|
|
CB
|
A:VAL92
|
4.3
|
26.5
|
1.0
|
|
C9
|
A:GW1402
|
4.4
|
17.5
|
0.1
|
|
C9
|
A:GW1402
|
4.4
|
17.5
|
0.1
|
|
O
|
A:PRO89
|
4.5
|
29.5
|
0.4
|
|
O
|
A:PRO89
|
4.5
|
29.5
|
0.4
|
|
HG11
|
A:VAL92
|
4.5
|
91.8
|
1.0
|
|
O
|
A:HOH658
|
4.5
|
47.9
|
1.0
|
|
C8
|
A:GW1402
|
4.6
|
37.7
|
0.1
|
|
C8
|
A:GW1402
|
4.6
|
37.7
|
0.1
|
|
CG1
|
A:VAL92
|
4.6
|
76.5
|
1.0
|
|
C7
|
A:GW1402
|
4.6
|
26.1
|
0.1
|
|
C7
|
A:GW1402
|
4.6
|
26.1
|
0.1
|
|
C6
|
A:GW1402
|
4.6
|
41.9
|
0.1
|
|
C6
|
A:GW1402
|
4.6
|
41.9
|
0.1
|
|
O
|
A:PRO89
|
4.6
|
33.5
|
0.1
|
|
O
|
A:PRO89
|
4.6
|
33.5
|
0.1
|
|
HE1
|
A:MET133
|
4.6
|
43.6
|
0.4
|
|
HE1
|
A:MET133
|
4.6
|
43.6
|
0.4
|
|
HG22
|
A:VAL92
|
4.6
|
34.6
|
1.0
|
|
H13
|
A:GW1402
|
4.6
|
21.0
|
0.1
|
|
H13
|
A:GW1402
|
4.6
|
21.1
|
0.1
|
|
HA
|
A:PHE135
|
4.7
|
35.0
|
0.4
|
|
HA
|
A:PHE135
|
4.7
|
35.0
|
0.4
|
|
H
|
A:GLY93
|
4.7
|
27.3
|
1.0
|
|
HA
|
A:PHE135
|
4.8
|
37.4
|
0.1
|
|
HA
|
A:PHE135
|
4.8
|
37.4
|
0.1
|
|
CG2
|
A:VAL92
|
4.9
|
28.8
|
1.0
|
|
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 15:36:17 2024
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