Chlorine in PDB 5qfj: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B, PDB code: 5qfj
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)
|
63.27 /
1.95
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.451,
90.451,
107.302,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
19.1 /
23.1
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B
(pdb code 5qfj). 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_FMSOA000814B, PDB code: 5qfj:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 5qfj
Go back to
Chlorine Binding Sites List in 5qfj
Chlorine binding site 1 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B
 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_FMSOA000814B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:39.2
occ:0.19
|
CL09
|
A:JOJ402
|
0.0
|
39.2
|
0.2
|
|
CL09
|
A:JOJ402
|
0.0
|
39.2
|
0.2
|
|
C08
|
A:JOJ402
|
1.7
|
46.8
|
0.2
|
|
C08
|
A:JOJ402
|
1.7
|
46.8
|
0.2
|
|
C10
|
A:JOJ402
|
2.7
|
51.8
|
0.2
|
|
C10
|
A:JOJ402
|
2.7
|
51.8
|
0.2
|
|
HG2
|
A:GLU252
|
2.8
|
87.2
|
1.0
|
|
N07
|
A:JOJ402
|
2.8
|
36.4
|
0.2
|
|
N07
|
A:JOJ402
|
2.8
|
36.5
|
0.2
|
|
HA
|
A:VAL249
|
3.0
|
43.2
|
1.0
|
|
HE2
|
A:MET74
|
3.0
|
43.3
|
1.0
|
|
HE3
|
A:MET74
|
3.1
|
43.3
|
1.0
|
|
HG21
|
A:VAL249
|
3.2
|
42.5
|
1.0
|
|
HB3
|
A:GLU252
|
3.2
|
47.2
|
1.0
|
|
CL11
|
A:JOJ402
|
3.3
|
65.7
|
0.2
|
|
CL11
|
A:JOJ402
|
3.3
|
65.7
|
0.2
|
|
HG13
|
A:VAL249
|
3.3
|
49.2
|
1.0
|
|
O
|
A:HOH718
|
3.3
|
58.1
|
0.3
|
|
O
|
A:HOH718
|
3.3
|
58.0
|
0.3
|
|
CE
|
A:MET74
|
3.4
|
36.1
|
1.0
|
|
O
|
A:HOH667
|
3.5
|
35.4
|
0.3
|
|
O
|
A:HOH667
|
3.5
|
35.5
|
0.3
|
|
O
|
A:HOH678
|
3.5
|
50.7
|
0.3
|
|
HB2
|
A:GLU252
|
3.6
|
47.2
|
1.0
|
|
O
|
A:HOH667
|
3.6
|
36.7
|
0.2
|
|
O
|
A:HOH667
|
3.6
|
36.7
|
0.2
|
|
CG
|
A:GLU252
|
3.6
|
72.7
|
1.0
|
|
CB
|
A:GLU252
|
3.7
|
39.3
|
1.0
|
|
O
|
A:HOH678
|
3.8
|
65.3
|
0.2
|
|
O
|
A:HOH678
|
3.8
|
65.3
|
0.2
|
|
HE1
|
A:MET74
|
3.8
|
43.3
|
1.0
|
|
N05
|
A:JOJ402
|
3.8
|
51.1
|
0.2
|
|
N05
|
A:JOJ402
|
3.8
|
51.1
|
0.2
|
|
C06
|
A:JOJ402
|
3.9
|
43.1
|
0.2
|
|
C06
|
A:JOJ402
|
3.9
|
43.0
|
0.2
|
|
O
|
A:HOH678
|
3.9
|
27.4
|
0.3
|
|
CA
|
A:VAL249
|
3.9
|
36.0
|
1.0
|
|
HD12
|
A:LEU234
|
4.0
|
47.0
|
1.0
|
|
CG2
|
A:VAL249
|
4.0
|
35.4
|
1.0
|
|
CG1
|
A:VAL249
|
4.1
|
41.0
|
1.0
|
|
HG3
|
A:GLU252
|
4.1
|
87.2
|
1.0
|
|
CB
|
A:VAL249
|
4.2
|
33.8
|
1.0
|
|
O
|
A:VAL249
|
4.5
|
36.3
|
1.0
|
|
HG23
|
A:VAL249
|
4.6
|
42.5
|
1.0
|
|
O
|
A:HOH545
|
4.6
|
62.0
|
0.3
|
|
O
|
A:HOH545
|
4.6
|
62.1
|
0.3
|
|
HG22
|
A:VAL249
|
4.6
|
42.5
|
1.0
|
|
HG22
|
A:THR230
|
4.6
|
47.7
|
1.0
|
|
HG11
|
A:VAL249
|
4.6
|
49.2
|
1.0
|
|
HG12
|
A:VAL249
|
4.7
|
49.2
|
1.0
|
|
CD
|
A:GLU252
|
4.7
|
67.6
|
1.0
|
|
HD13
|
A:LEU234
|
4.8
|
47.0
|
1.0
|
|
C
|
A:VAL249
|
4.8
|
26.2
|
1.0
|
|
CD1
|
A:LEU234
|
4.8
|
39.1
|
1.0
|
|
O
|
A:LYS248
|
4.8
|
35.3
|
0.3
|
|
O
|
A:LYS248
|
4.8
|
35.5
|
0.3
|
|
N
|
A:VAL249
|
4.8
|
37.5
|
1.0
|
|
O
|
A:LYS248
|
4.9
|
36.0
|
0.2
|
|
O
|
A:LYS248
|
4.9
|
36.0
|
0.2
|
|
H061
|
A:JOJ402
|
4.9
|
51.7
|
0.2
|
|
H061
|
A:JOJ402
|
4.9
|
51.7
|
0.2
|
|
C04
|
A:JOJ402
|
5.0
|
46.9
|
0.2
|
|
C04
|
A:JOJ402
|
5.0
|
46.9
|
0.2
|
|
Chlorine binding site 2 out
of 4 in 5qfj
Go back to
Chlorine Binding Sites List in 5qfj
Chlorine binding site 2 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B
 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_FMSOA000814B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:39.2
occ:0.19
|
CL09
|
A:JOJ402
|
0.0
|
39.2
|
0.2
|
|
CL09
|
A:JOJ402
|
0.0
|
39.2
|
0.2
|
|
C08
|
A:JOJ402
|
1.7
|
46.8
|
0.2
|
|
C08
|
A:JOJ402
|
1.7
|
46.8
|
0.2
|
|
C10
|
A:JOJ402
|
2.7
|
51.8
|
0.2
|
|
C10
|
A:JOJ402
|
2.7
|
51.8
|
0.2
|
|
HG2
|
A:GLU252
|
2.8
|
87.2
|
1.0
|
|
N07
|
A:JOJ402
|
2.8
|
36.4
|
0.2
|
|
N07
|
A:JOJ402
|
2.8
|
36.5
|
0.2
|
|
HA
|
A:VAL249
|
3.0
|
43.2
|
1.0
|
|
HE2
|
A:MET74
|
3.0
|
43.3
|
1.0
|
|
HE3
|
A:MET74
|
3.1
|
43.3
|
1.0
|
|
HG21
|
A:VAL249
|
3.2
|
42.5
|
1.0
|
|
HB3
|
A:GLU252
|
3.2
|
47.2
|
1.0
|
|
CL11
|
A:JOJ402
|
3.3
|
65.7
|
0.2
|
|
CL11
|
A:JOJ402
|
3.3
|
65.7
|
0.2
|
|
HG13
|
A:VAL249
|
3.3
|
49.2
|
1.0
|
|
O
|
A:HOH718
|
3.3
|
58.1
|
0.3
|
|
O
|
A:HOH718
|
3.3
|
58.0
|
0.3
|
|
CE
|
A:MET74
|
3.4
|
36.1
|
1.0
|
|
O
|
A:HOH667
|
3.5
|
35.4
|
0.3
|
|
O
|
A:HOH667
|
3.5
|
35.5
|
0.3
|
|
O
|
A:HOH678
|
3.5
|
50.7
|
0.3
|
|
HB2
|
A:GLU252
|
3.6
|
47.2
|
1.0
|
|
O
|
A:HOH667
|
3.6
|
36.7
|
0.2
|
|
O
|
A:HOH667
|
3.6
|
36.7
|
0.2
|
|
CG
|
A:GLU252
|
3.6
|
72.7
|
1.0
|
|
CB
|
A:GLU252
|
3.7
|
39.3
|
1.0
|
|
O
|
A:HOH678
|
3.8
|
65.3
|
0.2
|
|
O
|
A:HOH678
|
3.8
|
65.3
|
0.2
|
|
HE1
|
A:MET74
|
3.8
|
43.3
|
1.0
|
|
N05
|
A:JOJ402
|
3.8
|
51.1
|
0.2
|
|
N05
|
A:JOJ402
|
3.8
|
51.1
|
0.2
|
|
C06
|
A:JOJ402
|
3.9
|
43.1
|
0.2
|
|
C06
|
A:JOJ402
|
3.9
|
43.0
|
0.2
|
|
O
|
A:HOH678
|
3.9
|
27.4
|
0.3
|
|
CA
|
A:VAL249
|
3.9
|
36.0
|
1.0
|
|
HD12
|
A:LEU234
|
4.0
|
47.0
|
1.0
|
|
CG2
|
A:VAL249
|
4.0
|
35.4
|
1.0
|
|
CG1
|
A:VAL249
|
4.1
|
41.0
|
1.0
|
|
HG3
|
A:GLU252
|
4.1
|
87.2
|
1.0
|
|
CB
|
A:VAL249
|
4.2
|
33.8
|
1.0
|
|
O
|
A:VAL249
|
4.5
|
36.3
|
1.0
|
|
HG23
|
A:VAL249
|
4.6
|
42.5
|
1.0
|
|
O
|
A:HOH545
|
4.6
|
62.0
|
0.3
|
|
O
|
A:HOH545
|
4.6
|
62.1
|
0.3
|
|
HG22
|
A:VAL249
|
4.6
|
42.5
|
1.0
|
|
HG22
|
A:THR230
|
4.6
|
47.7
|
1.0
|
|
HG11
|
A:VAL249
|
4.6
|
49.2
|
1.0
|
|
HG12
|
A:VAL249
|
4.7
|
49.2
|
1.0
|
|
CD
|
A:GLU252
|
4.7
|
67.6
|
1.0
|
|
HD13
|
A:LEU234
|
4.8
|
47.0
|
1.0
|
|
C
|
A:VAL249
|
4.8
|
26.2
|
1.0
|
|
CD1
|
A:LEU234
|
4.8
|
39.1
|
1.0
|
|
O
|
A:LYS248
|
4.8
|
35.3
|
0.3
|
|
O
|
A:LYS248
|
4.8
|
35.5
|
0.3
|
|
N
|
A:VAL249
|
4.8
|
37.5
|
1.0
|
|
O
|
A:LYS248
|
4.9
|
36.0
|
0.2
|
|
O
|
A:LYS248
|
4.9
|
36.0
|
0.2
|
|
H061
|
A:JOJ402
|
4.9
|
51.7
|
0.2
|
|
H061
|
A:JOJ402
|
4.9
|
51.7
|
0.2
|
|
C04
|
A:JOJ402
|
5.0
|
46.9
|
0.2
|
|
C04
|
A:JOJ402
|
5.0
|
46.9
|
0.2
|
|
Chlorine binding site 3 out
of 4 in 5qfj
Go back to
Chlorine Binding Sites List in 5qfj
Chlorine binding site 3 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B
 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_FMSOA000814B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:65.7
occ:0.19
|
CL11
|
A:JOJ402
|
0.0
|
65.7
|
0.2
|
|
CL11
|
A:JOJ402
|
0.0
|
65.7
|
0.2
|
|
C10
|
A:JOJ402
|
1.4
|
51.8
|
0.2
|
|
C10
|
A:JOJ402
|
1.4
|
51.8
|
0.2
|
|
H041
|
A:JOJ402
|
2.2
|
56.2
|
0.2
|
|
H041
|
A:JOJ402
|
2.2
|
56.2
|
0.2
|
|
N05
|
A:JOJ402
|
2.3
|
51.1
|
0.2
|
|
N05
|
A:JOJ402
|
2.3
|
51.1
|
0.2
|
|
O
|
A:HOH718
|
2.3
|
58.1
|
0.3
|
|
O
|
A:HOH718
|
2.3
|
58.0
|
0.3
|
|
C08
|
A:JOJ402
|
2.4
|
46.8
|
0.2
|
|
C08
|
A:JOJ402
|
2.4
|
46.8
|
0.2
|
|
OE1
|
A:GLU76
|
2.6
|
47.6
|
0.3
|
|
OE1
|
A:GLU76
|
2.6
|
47.6
|
0.3
|
|
HH21
|
A:ARG238
|
2.6
|
54.1
|
0.3
|
|
HH21
|
A:ARG238
|
2.6
|
54.2
|
0.3
|
|
C04
|
A:JOJ402
|
2.7
|
46.9
|
0.2
|
|
C04
|
A:JOJ402
|
2.7
|
46.9
|
0.2
|
|
HH22
|
A:ARG238
|
2.8
|
54.2
|
0.3
|
|
HH22
|
A:ARG238
|
2.8
|
54.1
|
0.3
|
|
NH2
|
A:ARG238
|
3.0
|
45.1
|
0.3
|
|
NH2
|
A:ARG238
|
3.0
|
45.1
|
0.3
|
|
OE1
|
A:GLU76
|
3.1
|
52.5
|
0.2
|
|
OE1
|
A:GLU76
|
3.1
|
52.5
|
0.2
|
|
CL09
|
A:JOJ402
|
3.3
|
39.2
|
0.2
|
|
CL09
|
A:JOJ402
|
3.3
|
39.2
|
0.2
|
|
HD13
|
A:LEU234
|
3.3
|
47.0
|
1.0
|
|
C06
|
A:JOJ402
|
3.4
|
43.1
|
0.2
|
|
C06
|
A:JOJ402
|
3.4
|
43.0
|
0.2
|
|
C02
|
A:JOJ402
|
3.5
|
59.1
|
0.2
|
|
C02
|
A:JOJ402
|
3.5
|
59.1
|
0.2
|
|
HD12
|
A:LEU234
|
3.5
|
47.0
|
1.0
|
|
HB3
|
A:GLU76
|
3.5
|
47.2
|
0.3
|
|
HB3
|
A:GLU76
|
3.5
|
47.2
|
0.3
|
|
N07
|
A:JOJ402
|
3.5
|
36.4
|
0.2
|
|
N07
|
A:JOJ402
|
3.5
|
36.5
|
0.2
|
|
H042
|
A:JOJ402
|
3.6
|
56.2
|
0.2
|
|
H042
|
A:JOJ402
|
3.6
|
56.2
|
0.2
|
|
S03
|
A:JOJ402
|
3.6
|
75.7
|
0.2
|
|
S03
|
A:JOJ402
|
3.6
|
75.8
|
0.2
|
|
HB3
|
A:GLU76
|
3.6
|
47.1
|
0.2
|
|
HB3
|
A:GLU76
|
3.6
|
47.1
|
0.2
|
|
CD
|
A:GLU76
|
3.8
|
52.9
|
0.3
|
|
CD
|
A:GLU76
|
3.8
|
52.9
|
0.3
|
|
CD1
|
A:LEU234
|
3.8
|
39.1
|
1.0
|
|
HD21
|
A:LEU234
|
3.9
|
48.2
|
1.0
|
|
O
|
A:HOH678
|
3.9
|
50.7
|
0.3
|
|
CD
|
A:GLU76
|
4.0
|
52.5
|
0.2
|
|
CD
|
A:GLU76
|
4.0
|
52.5
|
0.2
|
|
HH21
|
A:ARG238
|
4.0
|
74.6
|
0.2
|
|
HH21
|
A:ARG238
|
4.0
|
74.6
|
0.2
|
|
O
|
A:HOH656
|
4.0
|
43.9
|
0.3
|
|
O
|
A:HOH656
|
4.0
|
43.9
|
0.3
|
|
HG21
|
A:VAL249
|
4.0
|
42.5
|
1.0
|
|
HD22
|
A:LEU234
|
4.0
|
48.2
|
1.0
|
|
O
|
A:HOH667
|
4.0
|
35.4
|
0.3
|
|
O
|
A:HOH667
|
4.0
|
35.5
|
0.3
|
|
HB2
|
A:GLU76
|
4.1
|
47.2
|
0.3
|
|
HB2
|
A:GLU76
|
4.1
|
47.2
|
0.3
|
|
O
|
A:HOH667
|
4.1
|
36.7
|
0.2
|
|
O
|
A:HOH667
|
4.1
|
36.7
|
0.2
|
|
CB
|
A:GLU76
|
4.2
|
39.4
|
0.3
|
|
CB
|
A:GLU76
|
4.2
|
39.3
|
0.3
|
|
CZ
|
A:ARG238
|
4.3
|
45.0
|
0.3
|
|
CZ
|
A:ARG238
|
4.3
|
44.9
|
0.3
|
|
O
|
A:HOH678
|
4.3
|
65.3
|
0.2
|
|
O
|
A:HOH678
|
4.3
|
65.3
|
0.2
|
|
HB2
|
A:GLU76
|
4.3
|
47.1
|
0.2
|
|
HB2
|
A:GLU76
|
4.3
|
47.1
|
0.2
|
|
CD2
|
A:LEU234
|
4.4
|
40.2
|
1.0
|
|
CB
|
A:GLU76
|
4.4
|
39.3
|
0.2
|
|
CB
|
A:GLU76
|
4.4
|
39.3
|
0.2
|
|
H061
|
A:JOJ402
|
4.4
|
51.7
|
0.2
|
|
H061
|
A:JOJ402
|
4.4
|
51.7
|
0.2
|
|
NH2
|
A:ARG238
|
4.4
|
62.1
|
0.2
|
|
NH2
|
A:ARG238
|
4.4
|
62.2
|
0.2
|
|
HD11
|
A:LEU234
|
4.5
|
47.0
|
1.0
|
|
CG
|
A:GLU76
|
4.6
|
50.5
|
0.3
|
|
CG
|
A:GLU76
|
4.6
|
50.5
|
0.3
|
|
O
|
A:HOH678
|
4.6
|
27.4
|
0.3
|
|
OE2
|
A:GLU76
|
4.6
|
52.6
|
0.2
|
|
OE2
|
A:GLU76
|
4.6
|
52.6
|
0.2
|
|
OE2
|
A:GLU76
|
4.6
|
51.7
|
0.3
|
|
OE2
|
A:GLU76
|
4.6
|
51.7
|
0.3
|
|
HH22
|
A:ARG238
|
4.6
|
74.6
|
0.2
|
|
HH22
|
A:ARG238
|
4.6
|
74.6
|
0.2
|
|
N01
|
A:JOJ402
|
4.7
|
57.8
|
0.2
|
|
N01
|
A:JOJ402
|
4.7
|
57.8
|
0.2
|
|
HE
|
A:ARG238
|
4.7
|
63.1
|
0.3
|
|
HE
|
A:ARG238
|
4.7
|
63.1
|
0.3
|
|
CG
|
A:GLU76
|
4.7
|
50.2
|
0.2
|
|
CG
|
A:GLU76
|
4.7
|
50.3
|
0.2
|
|
HE
|
A:ARG238
|
4.7
|
62.8
|
0.2
|
|
HE
|
A:ARG238
|
4.7
|
62.8
|
0.2
|
|
CG
|
A:LEU234
|
4.8
|
34.8
|
1.0
|
|
CG2
|
A:VAL249
|
4.9
|
35.4
|
1.0
|
|
H011
|
A:JOJ402
|
5.0
|
69.3
|
0.2
|
|
H011
|
A:JOJ402
|
5.0
|
69.3
|
0.2
|
|
NE
|
A:ARG238
|
5.0
|
52.6
|
0.3
|
|
NE
|
A:ARG238
|
5.0
|
52.6
|
0.3
|
|
Chlorine binding site 4 out
of 4 in 5qfj
Go back to
Chlorine Binding Sites List in 5qfj
Chlorine binding site 4 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000814B
 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_FMSOA000814B within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:65.7
occ:0.19
|
CL11
|
A:JOJ402
|
0.0
|
65.7
|
0.2
|
|
CL11
|
A:JOJ402
|
0.0
|
65.7
|
0.2
|
|
C10
|
A:JOJ402
|
1.4
|
51.8
|
0.2
|
|
C10
|
A:JOJ402
|
1.4
|
51.8
|
0.2
|
|
H041
|
A:JOJ402
|
2.2
|
56.2
|
0.2
|
|
H041
|
A:JOJ402
|
2.2
|
56.2
|
0.2
|
|
N05
|
A:JOJ402
|
2.3
|
51.1
|
0.2
|
|
N05
|
A:JOJ402
|
2.3
|
51.1
|
0.2
|
|
O
|
A:HOH718
|
2.3
|
58.1
|
0.3
|
|
O
|
A:HOH718
|
2.3
|
58.0
|
0.3
|
|
C08
|
A:JOJ402
|
2.4
|
46.8
|
0.2
|
|
C08
|
A:JOJ402
|
2.4
|
46.8
|
0.2
|
|
OE1
|
A:GLU76
|
2.6
|
47.6
|
0.3
|
|
OE1
|
A:GLU76
|
2.6
|
47.6
|
0.3
|
|
HH21
|
A:ARG238
|
2.6
|
54.1
|
0.3
|
|
HH21
|
A:ARG238
|
2.6
|
54.2
|
0.3
|
|
C04
|
A:JOJ402
|
2.7
|
46.9
|
0.2
|
|
C04
|
A:JOJ402
|
2.7
|
46.9
|
0.2
|
|
HH22
|
A:ARG238
|
2.8
|
54.2
|
0.3
|
|
HH22
|
A:ARG238
|
2.8
|
54.1
|
0.3
|
|
NH2
|
A:ARG238
|
3.0
|
45.1
|
0.3
|
|
NH2
|
A:ARG238
|
3.0
|
45.1
|
0.3
|
|
OE1
|
A:GLU76
|
3.1
|
52.5
|
0.2
|
|
OE1
|
A:GLU76
|
3.1
|
52.5
|
0.2
|
|
CL09
|
A:JOJ402
|
3.3
|
39.2
|
0.2
|
|
CL09
|
A:JOJ402
|
3.3
|
39.2
|
0.2
|
|
HD13
|
A:LEU234
|
3.3
|
47.0
|
1.0
|
|
C06
|
A:JOJ402
|
3.4
|
43.1
|
0.2
|
|
C06
|
A:JOJ402
|
3.4
|
43.0
|
0.2
|
|
C02
|
A:JOJ402
|
3.5
|
59.1
|
0.2
|
|
C02
|
A:JOJ402
|
3.5
|
59.1
|
0.2
|
|
HD12
|
A:LEU234
|
3.5
|
47.0
|
1.0
|
|
HB3
|
A:GLU76
|
3.5
|
47.2
|
0.3
|
|
HB3
|
A:GLU76
|
3.5
|
47.2
|
0.3
|
|
N07
|
A:JOJ402
|
3.5
|
36.4
|
0.2
|
|
N07
|
A:JOJ402
|
3.5
|
36.5
|
0.2
|
|
H042
|
A:JOJ402
|
3.6
|
56.2
|
0.2
|
|
H042
|
A:JOJ402
|
3.6
|
56.2
|
0.2
|
|
S03
|
A:JOJ402
|
3.6
|
75.7
|
0.2
|
|
S03
|
A:JOJ402
|
3.6
|
75.8
|
0.2
|
|
HB3
|
A:GLU76
|
3.6
|
47.1
|
0.2
|
|
HB3
|
A:GLU76
|
3.6
|
47.1
|
0.2
|
|
CD
|
A:GLU76
|
3.8
|
52.9
|
0.3
|
|
CD
|
A:GLU76
|
3.8
|
52.9
|
0.3
|
|
CD1
|
A:LEU234
|
3.8
|
39.1
|
1.0
|
|
HD21
|
A:LEU234
|
3.9
|
48.2
|
1.0
|
|
O
|
A:HOH678
|
3.9
|
50.7
|
0.3
|
|
CD
|
A:GLU76
|
4.0
|
52.5
|
0.2
|
|
CD
|
A:GLU76
|
4.0
|
52.5
|
0.2
|
|
HH21
|
A:ARG238
|
4.0
|
74.6
|
0.2
|
|
HH21
|
A:ARG238
|
4.0
|
74.6
|
0.2
|
|
O
|
A:HOH656
|
4.0
|
43.9
|
0.3
|
|
O
|
A:HOH656
|
4.0
|
43.9
|
0.3
|
|
HG21
|
A:VAL249
|
4.0
|
42.5
|
1.0
|
|
HD22
|
A:LEU234
|
4.0
|
48.2
|
1.0
|
|
O
|
A:HOH667
|
4.0
|
35.4
|
0.3
|
|
O
|
A:HOH667
|
4.0
|
35.5
|
0.3
|
|
HB2
|
A:GLU76
|
4.1
|
47.2
|
0.3
|
|
HB2
|
A:GLU76
|
4.1
|
47.2
|
0.3
|
|
O
|
A:HOH667
|
4.1
|
36.7
|
0.2
|
|
O
|
A:HOH667
|
4.1
|
36.7
|
0.2
|
|
CB
|
A:GLU76
|
4.2
|
39.4
|
0.3
|
|
CB
|
A:GLU76
|
4.2
|
39.3
|
0.3
|
|
CZ
|
A:ARG238
|
4.3
|
45.0
|
0.3
|
|
CZ
|
A:ARG238
|
4.3
|
44.9
|
0.3
|
|
O
|
A:HOH678
|
4.3
|
65.3
|
0.2
|
|
O
|
A:HOH678
|
4.3
|
65.3
|
0.2
|
|
HB2
|
A:GLU76
|
4.3
|
47.1
|
0.2
|
|
HB2
|
A:GLU76
|
4.3
|
47.1
|
0.2
|
|
CD2
|
A:LEU234
|
4.4
|
40.2
|
1.0
|
|
CB
|
A:GLU76
|
4.4
|
39.3
|
0.2
|
|
CB
|
A:GLU76
|
4.4
|
39.3
|
0.2
|
|
H061
|
A:JOJ402
|
4.4
|
51.7
|
0.2
|
|
H061
|
A:JOJ402
|
4.4
|
51.7
|
0.2
|
|
NH2
|
A:ARG238
|
4.4
|
62.1
|
0.2
|
|
NH2
|
A:ARG238
|
4.4
|
62.2
|
0.2
|
|
HD11
|
A:LEU234
|
4.5
|
47.0
|
1.0
|
|
CG
|
A:GLU76
|
4.6
|
50.5
|
0.3
|
|
CG
|
A:GLU76
|
4.6
|
50.5
|
0.3
|
|
O
|
A:HOH678
|
4.6
|
27.4
|
0.3
|
|
OE2
|
A:GLU76
|
4.6
|
52.6
|
0.2
|
|
OE2
|
A:GLU76
|
4.6
|
52.6
|
0.2
|
|
OE2
|
A:GLU76
|
4.6
|
51.7
|
0.3
|
|
OE2
|
A:GLU76
|
4.6
|
51.7
|
0.3
|
|
HH22
|
A:ARG238
|
4.6
|
74.6
|
0.2
|
|
HH22
|
A:ARG238
|
4.6
|
74.6
|
0.2
|
|
N01
|
A:JOJ402
|
4.7
|
57.8
|
0.2
|
|
N01
|
A:JOJ402
|
4.7
|
57.8
|
0.2
|
|
HE
|
A:ARG238
|
4.7
|
63.1
|
0.3
|
|
HE
|
A:ARG238
|
4.7
|
63.1
|
0.3
|
|
CG
|
A:GLU76
|
4.7
|
50.2
|
0.2
|
|
CG
|
A:GLU76
|
4.7
|
50.3
|
0.2
|
|
HE
|
A:ARG238
|
4.7
|
62.8
|
0.2
|
|
HE
|
A:ARG238
|
4.7
|
62.8
|
0.2
|
|
CG
|
A:LEU234
|
4.8
|
34.8
|
1.0
|
|
CG2
|
A:VAL249
|
4.9
|
35.4
|
1.0
|
|
H011
|
A:JOJ402
|
5.0
|
69.3
|
0.2
|
|
H011
|
A:JOJ402
|
5.0
|
69.3
|
0.2
|
|
NE
|
A:ARG238
|
5.0
|
52.6
|
0.3
|
|
NE
|
A:ARG238
|
5.0
|
52.6
|
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 15:35:17 2024
|
