Chlorine in PDB 5qgf: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A:
3.1.3.48;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A, PDB code: 5qgf
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 /
1.51
|
|
Space group
|
P 31 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.781,
89.781,
106.547,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
19 /
21.3
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A
(pdb code 5qgf). 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_FMOOA000539A, PDB code: 5qgf:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 5qgf
Go back to
Chlorine Binding Sites List in 5qgf
Chlorine binding site 1 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A
 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_FMOOA000539A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:41.4
occ:0.14
|
CL15
|
A:F8D401
|
0.0
|
41.4
|
0.1
|
|
CL15
|
A:F8D401
|
0.0
|
41.4
|
0.1
|
|
C14
|
A:F8D401
|
1.7
|
24.9
|
0.1
|
|
C14
|
A:F8D401
|
1.7
|
24.9
|
0.1
|
|
C13
|
A:F8D401
|
2.7
|
33.0
|
0.1
|
|
C13
|
A:F8D401
|
2.7
|
33.0
|
0.1
|
|
C16
|
A:F8D401
|
2.7
|
36.2
|
0.1
|
|
C16
|
A:F8D401
|
2.7
|
36.2
|
0.1
|
|
HG3
|
A:GLN157
|
2.8
|
36.4
|
0.4
|
|
HG3
|
A:GLN157
|
2.8
|
36.4
|
0.4
|
|
H131
|
A:F8D401
|
2.8
|
39.6
|
0.1
|
|
H131
|
A:F8D401
|
2.8
|
39.6
|
0.1
|
|
H161
|
A:F8D401
|
2.8
|
43.4
|
0.1
|
|
H161
|
A:F8D401
|
2.8
|
43.4
|
0.1
|
|
HG2
|
A:GLN157
|
3.2
|
36.4
|
0.4
|
|
HG2
|
A:GLN157
|
3.2
|
36.4
|
0.4
|
|
O
|
A:HOH699
|
3.2
|
38.3
|
1.0
|
|
HG3
|
A:GLN157
|
3.2
|
36.6
|
0.1
|
|
HG3
|
A:GLN157
|
3.2
|
36.6
|
0.1
|
|
CG
|
A:GLN157
|
3.3
|
30.3
|
0.4
|
|
CG
|
A:GLN157
|
3.3
|
30.3
|
0.4
|
|
HG11
|
A:VAL155
|
3.4
|
30.2
|
0.4
|
|
HG11
|
A:VAL155
|
3.4
|
30.2
|
0.4
|
|
HG12
|
A:VAL155
|
3.5
|
30.2
|
0.4
|
|
HG12
|
A:VAL155
|
3.5
|
30.2
|
0.4
|
|
HD21
|
A:LEU172
|
3.6
|
35.5
|
0.4
|
|
HD21
|
A:LEU172
|
3.6
|
35.5
|
0.4
|
|
HG21
|
A:VAL155
|
3.7
|
34.2
|
0.1
|
|
HG21
|
A:VAL155
|
3.7
|
34.2
|
0.1
|
|
CD
|
A:GLN157
|
3.8
|
60.2
|
0.4
|
|
CD
|
A:GLN157
|
3.8
|
60.2
|
0.4
|
|
HE22
|
A:GLN157
|
3.8
|
46.0
|
0.4
|
|
HE22
|
A:GLN157
|
3.8
|
46.0
|
0.4
|
|
CG1
|
A:VAL155
|
3.9
|
25.2
|
0.4
|
|
CG1
|
A:VAL155
|
3.9
|
25.2
|
0.4
|
|
HG2
|
A:GLN157
|
3.9
|
36.6
|
0.1
|
|
HG2
|
A:GLN157
|
3.9
|
36.6
|
0.1
|
|
CG
|
A:GLN157
|
3.9
|
30.5
|
0.1
|
|
CG
|
A:GLN157
|
3.9
|
30.5
|
0.1
|
|
HD21
|
A:LEU172
|
3.9
|
32.7
|
0.1
|
|
HD21
|
A:LEU172
|
3.9
|
32.7
|
0.1
|
|
C17
|
A:F8D401
|
3.9
|
39.3
|
0.1
|
|
C17
|
A:F8D401
|
3.9
|
39.3
|
0.1
|
|
C12
|
A:F8D401
|
4.0
|
35.8
|
0.1
|
|
C12
|
A:F8D401
|
4.0
|
35.8
|
0.1
|
|
NE2
|
A:GLN157
|
4.0
|
38.4
|
0.4
|
|
NE2
|
A:GLN157
|
4.0
|
38.4
|
0.4
|
|
HG22
|
A:VAL155
|
4.0
|
34.2
|
0.1
|
|
HG22
|
A:VAL155
|
4.0
|
34.2
|
0.1
|
|
HG13
|
A:VAL155
|
4.1
|
20.5
|
0.1
|
|
HG13
|
A:VAL155
|
4.1
|
20.5
|
0.1
|
|
HB
|
A:VAL155
|
4.3
|
32.0
|
0.4
|
|
HB
|
A:VAL155
|
4.3
|
32.0
|
0.4
|
|
CG2
|
A:VAL155
|
4.3
|
28.5
|
0.1
|
|
CG2
|
A:VAL155
|
4.3
|
28.5
|
0.1
|
|
CD
|
A:GLN157
|
4.3
|
50.9
|
0.1
|
|
CD
|
A:GLN157
|
4.3
|
50.9
|
0.1
|
|
H011
|
A:F8D401
|
4.3
|
52.3
|
0.1
|
|
H011
|
A:F8D401
|
4.3
|
52.3
|
0.1
|
|
CD2
|
A:LEU172
|
4.4
|
29.6
|
0.4
|
|
CD2
|
A:LEU172
|
4.4
|
29.6
|
0.4
|
|
HD22
|
A:LEU172
|
4.4
|
35.5
|
0.4
|
|
HD22
|
A:LEU172
|
4.4
|
35.5
|
0.4
|
|
HG12
|
A:VAL155
|
4.4
|
20.5
|
0.1
|
|
HG12
|
A:VAL155
|
4.4
|
20.5
|
0.1
|
|
HG
|
A:SER146
|
4.4
|
44.1
|
0.1
|
|
HG
|
A:SER146
|
4.4
|
44.1
|
0.1
|
|
C11
|
A:F8D401
|
4.5
|
37.9
|
0.1
|
|
C11
|
A:F8D401
|
4.5
|
37.9
|
0.1
|
|
OE1
|
A:GLN157
|
4.5
|
36.4
|
0.4
|
|
OE1
|
A:GLN157
|
4.5
|
36.4
|
0.4
|
|
HG
|
A:SER146
|
4.5
|
39.4
|
0.4
|
|
HG
|
A:SER146
|
4.5
|
39.4
|
0.4
|
|
HE21
|
A:GLN157
|
4.5
|
46.0
|
0.4
|
|
HE21
|
A:GLN157
|
4.5
|
46.0
|
0.4
|
|
HG13
|
A:VAL155
|
4.6
|
30.2
|
0.4
|
|
HG13
|
A:VAL155
|
4.6
|
30.2
|
0.4
|
|
CG1
|
A:VAL155
|
4.6
|
17.1
|
0.1
|
|
CG1
|
A:VAL155
|
4.6
|
17.1
|
0.1
|
|
OE1
|
A:GLN157
|
4.7
|
42.3
|
0.1
|
|
OE1
|
A:GLN157
|
4.7
|
42.3
|
0.1
|
|
CB
|
A:VAL155
|
4.7
|
26.6
|
0.4
|
|
CB
|
A:VAL155
|
4.7
|
26.6
|
0.4
|
|
CB
|
A:GLN157
|
4.7
|
22.3
|
0.4
|
|
CB
|
A:GLN157
|
4.7
|
22.3
|
0.4
|
|
HD22
|
A:LEU172
|
4.8
|
32.7
|
0.1
|
|
HD22
|
A:LEU172
|
4.8
|
32.7
|
0.1
|
|
HD23
|
A:LEU172
|
4.8
|
35.5
|
0.4
|
|
HD23
|
A:LEU172
|
4.8
|
35.5
|
0.4
|
|
CD2
|
A:LEU172
|
4.8
|
27.3
|
0.1
|
|
CD2
|
A:LEU172
|
4.8
|
27.3
|
0.1
|
|
H121
|
A:F8D401
|
4.8
|
42.9
|
0.1
|
|
H121
|
A:F8D401
|
4.8
|
42.9
|
0.1
|
|
NE2
|
A:GLN157
|
4.8
|
25.7
|
0.1
|
|
NE2
|
A:GLN157
|
4.8
|
25.7
|
0.1
|
|
HE22
|
A:GLN157
|
4.9
|
30.9
|
0.1
|
|
HE22
|
A:GLN157
|
4.9
|
30.9
|
0.1
|
|
N
|
A:GLN157
|
4.9
|
19.9
|
0.4
|
|
N
|
A:GLN157
|
4.9
|
19.9
|
0.4
|
|
OG
|
A:SER146
|
4.9
|
32.9
|
0.4
|
|
OG
|
A:SER146
|
4.9
|
32.9
|
0.4
|
|
OG
|
A:SER146
|
4.9
|
36.7
|
0.1
|
|
OG
|
A:SER146
|
4.9
|
36.7
|
0.1
|
|
H
|
A:GLN157
|
4.9
|
23.9
|
0.4
|
|
H
|
A:GLN157
|
4.9
|
23.9
|
0.4
|
|
Chlorine binding site 2 out
of 4 in 5qgf
Go back to
Chlorine Binding Sites List in 5qgf
Chlorine binding site 2 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A
 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_FMOOA000539A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:41.4
occ:0.14
|
CL15
|
A:F8D401
|
0.0
|
41.4
|
0.1
|
|
CL15
|
A:F8D401
|
0.0
|
41.4
|
0.1
|
|
C14
|
A:F8D401
|
1.7
|
24.9
|
0.1
|
|
C14
|
A:F8D401
|
1.7
|
24.9
|
0.1
|
|
C13
|
A:F8D401
|
2.7
|
33.0
|
0.1
|
|
C13
|
A:F8D401
|
2.7
|
33.0
|
0.1
|
|
C16
|
A:F8D401
|
2.7
|
36.2
|
0.1
|
|
C16
|
A:F8D401
|
2.7
|
36.2
|
0.1
|
|
HG3
|
A:GLN157
|
2.8
|
36.4
|
0.4
|
|
HG3
|
A:GLN157
|
2.8
|
36.4
|
0.4
|
|
H131
|
A:F8D401
|
2.8
|
39.6
|
0.1
|
|
H131
|
A:F8D401
|
2.8
|
39.6
|
0.1
|
|
H161
|
A:F8D401
|
2.8
|
43.4
|
0.1
|
|
H161
|
A:F8D401
|
2.8
|
43.4
|
0.1
|
|
HG2
|
A:GLN157
|
3.2
|
36.4
|
0.4
|
|
HG2
|
A:GLN157
|
3.2
|
36.4
|
0.4
|
|
O
|
A:HOH699
|
3.2
|
38.3
|
1.0
|
|
HG3
|
A:GLN157
|
3.2
|
36.6
|
0.1
|
|
HG3
|
A:GLN157
|
3.2
|
36.6
|
0.1
|
|
CG
|
A:GLN157
|
3.3
|
30.3
|
0.4
|
|
CG
|
A:GLN157
|
3.3
|
30.3
|
0.4
|
|
HG11
|
A:VAL155
|
3.4
|
30.2
|
0.4
|
|
HG11
|
A:VAL155
|
3.4
|
30.2
|
0.4
|
|
HG12
|
A:VAL155
|
3.5
|
30.2
|
0.4
|
|
HG12
|
A:VAL155
|
3.5
|
30.2
|
0.4
|
|
HD21
|
A:LEU172
|
3.6
|
35.5
|
0.4
|
|
HD21
|
A:LEU172
|
3.6
|
35.5
|
0.4
|
|
HG21
|
A:VAL155
|
3.7
|
34.2
|
0.1
|
|
HG21
|
A:VAL155
|
3.7
|
34.2
|
0.1
|
|
CD
|
A:GLN157
|
3.8
|
60.2
|
0.4
|
|
CD
|
A:GLN157
|
3.8
|
60.2
|
0.4
|
|
HE22
|
A:GLN157
|
3.8
|
46.0
|
0.4
|
|
HE22
|
A:GLN157
|
3.8
|
46.0
|
0.4
|
|
CG1
|
A:VAL155
|
3.9
|
25.2
|
0.4
|
|
CG1
|
A:VAL155
|
3.9
|
25.2
|
0.4
|
|
HG2
|
A:GLN157
|
3.9
|
36.6
|
0.1
|
|
HG2
|
A:GLN157
|
3.9
|
36.6
|
0.1
|
|
CG
|
A:GLN157
|
3.9
|
30.5
|
0.1
|
|
CG
|
A:GLN157
|
3.9
|
30.5
|
0.1
|
|
HD21
|
A:LEU172
|
3.9
|
32.7
|
0.1
|
|
HD21
|
A:LEU172
|
3.9
|
32.7
|
0.1
|
|
C17
|
A:F8D401
|
3.9
|
39.3
|
0.1
|
|
C17
|
A:F8D401
|
3.9
|
39.3
|
0.1
|
|
C12
|
A:F8D401
|
4.0
|
35.8
|
0.1
|
|
C12
|
A:F8D401
|
4.0
|
35.8
|
0.1
|
|
NE2
|
A:GLN157
|
4.0
|
38.4
|
0.4
|
|
NE2
|
A:GLN157
|
4.0
|
38.4
|
0.4
|
|
HG22
|
A:VAL155
|
4.0
|
34.2
|
0.1
|
|
HG22
|
A:VAL155
|
4.0
|
34.2
|
0.1
|
|
HG13
|
A:VAL155
|
4.1
|
20.5
|
0.1
|
|
HG13
|
A:VAL155
|
4.1
|
20.5
|
0.1
|
|
HB
|
A:VAL155
|
4.3
|
32.0
|
0.4
|
|
HB
|
A:VAL155
|
4.3
|
32.0
|
0.4
|
|
CG2
|
A:VAL155
|
4.3
|
28.5
|
0.1
|
|
CG2
|
A:VAL155
|
4.3
|
28.5
|
0.1
|
|
CD
|
A:GLN157
|
4.3
|
50.9
|
0.1
|
|
CD
|
A:GLN157
|
4.3
|
50.9
|
0.1
|
|
H011
|
A:F8D401
|
4.3
|
52.3
|
0.1
|
|
H011
|
A:F8D401
|
4.3
|
52.3
|
0.1
|
|
CD2
|
A:LEU172
|
4.4
|
29.6
|
0.4
|
|
CD2
|
A:LEU172
|
4.4
|
29.6
|
0.4
|
|
HD22
|
A:LEU172
|
4.4
|
35.5
|
0.4
|
|
HD22
|
A:LEU172
|
4.4
|
35.5
|
0.4
|
|
HG12
|
A:VAL155
|
4.4
|
20.5
|
0.1
|
|
HG12
|
A:VAL155
|
4.4
|
20.5
|
0.1
|
|
HG
|
A:SER146
|
4.4
|
44.1
|
0.1
|
|
HG
|
A:SER146
|
4.4
|
44.1
|
0.1
|
|
C11
|
A:F8D401
|
4.5
|
37.9
|
0.1
|
|
C11
|
A:F8D401
|
4.5
|
37.9
|
0.1
|
|
OE1
|
A:GLN157
|
4.5
|
36.4
|
0.4
|
|
OE1
|
A:GLN157
|
4.5
|
36.4
|
0.4
|
|
HG
|
A:SER146
|
4.5
|
39.4
|
0.4
|
|
HG
|
A:SER146
|
4.5
|
39.4
|
0.4
|
|
HE21
|
A:GLN157
|
4.5
|
46.0
|
0.4
|
|
HE21
|
A:GLN157
|
4.5
|
46.0
|
0.4
|
|
HG13
|
A:VAL155
|
4.6
|
30.2
|
0.4
|
|
HG13
|
A:VAL155
|
4.6
|
30.2
|
0.4
|
|
CG1
|
A:VAL155
|
4.6
|
17.1
|
0.1
|
|
CG1
|
A:VAL155
|
4.6
|
17.1
|
0.1
|
|
OE1
|
A:GLN157
|
4.7
|
42.3
|
0.1
|
|
OE1
|
A:GLN157
|
4.7
|
42.3
|
0.1
|
|
CB
|
A:VAL155
|
4.7
|
26.6
|
0.4
|
|
CB
|
A:VAL155
|
4.7
|
26.6
|
0.4
|
|
CB
|
A:GLN157
|
4.7
|
22.3
|
0.4
|
|
CB
|
A:GLN157
|
4.7
|
22.3
|
0.4
|
|
HD22
|
A:LEU172
|
4.8
|
32.7
|
0.1
|
|
HD22
|
A:LEU172
|
4.8
|
32.7
|
0.1
|
|
HD23
|
A:LEU172
|
4.8
|
35.5
|
0.4
|
|
HD23
|
A:LEU172
|
4.8
|
35.5
|
0.4
|
|
CD2
|
A:LEU172
|
4.8
|
27.3
|
0.1
|
|
CD2
|
A:LEU172
|
4.8
|
27.3
|
0.1
|
|
H121
|
A:F8D401
|
4.8
|
42.9
|
0.1
|
|
H121
|
A:F8D401
|
4.8
|
42.9
|
0.1
|
|
NE2
|
A:GLN157
|
4.8
|
25.7
|
0.1
|
|
NE2
|
A:GLN157
|
4.8
|
25.7
|
0.1
|
|
HE22
|
A:GLN157
|
4.9
|
30.9
|
0.1
|
|
HE22
|
A:GLN157
|
4.9
|
30.9
|
0.1
|
|
N
|
A:GLN157
|
4.9
|
19.9
|
0.4
|
|
N
|
A:GLN157
|
4.9
|
19.9
|
0.4
|
|
OG
|
A:SER146
|
4.9
|
32.9
|
0.4
|
|
OG
|
A:SER146
|
4.9
|
32.9
|
0.4
|
|
OG
|
A:SER146
|
4.9
|
36.7
|
0.1
|
|
OG
|
A:SER146
|
4.9
|
36.7
|
0.1
|
|
H
|
A:GLN157
|
4.9
|
23.9
|
0.4
|
|
H
|
A:GLN157
|
4.9
|
23.9
|
0.4
|
|
Chlorine binding site 3 out
of 4 in 5qgf
Go back to
Chlorine Binding Sites List in 5qgf
Chlorine binding site 3 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A
 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_FMOOA000539A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:58.4
occ:0.14
|
CL15
|
A:F8D402
|
0.0
|
58.4
|
0.1
|
|
CL15
|
A:F8D402
|
0.0
|
58.4
|
0.1
|
|
C14
|
A:F8D402
|
1.7
|
38.7
|
0.1
|
|
C14
|
A:F8D402
|
1.7
|
38.7
|
0.1
|
|
C16
|
A:F8D402
|
2.5
|
37.4
|
0.1
|
|
C16
|
A:F8D402
|
2.5
|
37.4
|
0.1
|
|
H161
|
A:F8D402
|
2.6
|
44.9
|
0.1
|
|
H161
|
A:F8D402
|
2.6
|
44.9
|
0.1
|
|
C13
|
A:F8D402
|
2.7
|
37.3
|
0.1
|
|
C13
|
A:F8D402
|
2.7
|
37.3
|
0.1
|
|
H131
|
A:F8D402
|
2.8
|
44.8
|
0.1
|
|
H131
|
A:F8D402
|
2.8
|
44.8
|
0.1
|
|
HE2
|
A:PHE280
|
3.0
|
86.7
|
0.4
|
|
HE2
|
A:PHE280
|
3.0
|
86.7
|
0.4
|
|
HD2
|
A:PHE280
|
3.4
|
65.5
|
0.4
|
|
HD2
|
A:PHE280
|
3.4
|
65.5
|
0.4
|
|
HE2
|
A:PHE280
|
3.7
|
63.8
|
0.1
|
|
HE2
|
A:PHE280
|
3.7
|
63.8
|
0.1
|
|
CE2
|
A:PHE280
|
3.7
|
72.3
|
0.4
|
|
CE2
|
A:PHE280
|
3.7
|
72.3
|
0.4
|
|
H011
|
A:F8D402
|
3.7
|
64.2
|
0.1
|
|
H011
|
A:F8D402
|
3.7
|
64.2
|
0.1
|
|
C17
|
A:F8D402
|
3.8
|
47.9
|
0.1
|
|
C17
|
A:F8D402
|
3.8
|
47.9
|
0.1
|
|
CD2
|
A:PHE280
|
3.9
|
54.6
|
0.4
|
|
CD2
|
A:PHE280
|
3.9
|
54.6
|
0.4
|
|
C12
|
A:F8D402
|
3.9
|
46.1
|
0.1
|
|
C12
|
A:F8D402
|
3.9
|
46.1
|
0.1
|
|
HD2
|
A:PHE196
|
4.3
|
45.0
|
0.1
|
|
HD2
|
A:PHE196
|
4.3
|
45.0
|
0.1
|
|
C11
|
A:F8D402
|
4.3
|
35.6
|
0.1
|
|
C11
|
A:F8D402
|
4.3
|
35.6
|
0.1
|
|
O
|
A:HOH518
|
4.4
|
49.6
|
1.0
|
|
CE2
|
A:PHE280
|
4.4
|
53.2
|
0.1
|
|
CE2
|
A:PHE280
|
4.4
|
53.2
|
0.1
|
|
CD1
|
A:PHE196
|
4.5
|
21.5
|
0.4
|
|
CD2
|
A:PHE196
|
4.5
|
37.5
|
0.1
|
|
CD2
|
A:PHE196
|
4.5
|
37.5
|
0.1
|
|
HA
|
A:ILE281
|
4.6
|
78.9
|
0.4
|
|
HA
|
A:ILE281
|
4.6
|
78.9
|
0.4
|
|
HD2
|
A:PHE196
|
4.6
|
48.2
|
0.4
|
|
HG21
|
A:ILE281
|
4.6
|
55.8
|
0.1
|
|
HG21
|
A:ILE281
|
4.6
|
55.8
|
0.1
|
|
HD1
|
A:PHE196
|
4.6
|
25.8
|
0.4
|
|
CD2
|
A:PHE196
|
4.6
|
40.2
|
0.4
|
|
CE1
|
A:PHE196
|
4.6
|
19.7
|
0.4
|
|
HE2
|
A:PHE196
|
4.7
|
39.3
|
0.1
|
|
HE2
|
A:PHE196
|
4.7
|
39.3
|
0.1
|
|
HE1
|
A:PHE196
|
4.7
|
23.7
|
0.4
|
|
CE2
|
A:PHE196
|
4.7
|
39.0
|
0.4
|
|
CE2
|
A:PHE196
|
4.7
|
32.7
|
0.1
|
|
CE2
|
A:PHE196
|
4.7
|
32.7
|
0.1
|
|
H121
|
A:F8D402
|
4.8
|
55.3
|
0.1
|
|
H121
|
A:F8D402
|
4.8
|
55.3
|
0.1
|
|
HE2
|
A:PHE196
|
4.8
|
46.9
|
0.4
|
|
CG
|
A:PHE196
|
4.8
|
17.5
|
0.4
|
|
C01
|
A:F8D402
|
4.8
|
53.5
|
0.1
|
|
C01
|
A:F8D402
|
4.8
|
53.5
|
0.1
|
|
HB3
|
A:PHE196
|
4.8
|
21.6
|
0.4
|
|
CZ
|
A:PHE280
|
4.9
|
57.3
|
0.4
|
|
CZ
|
A:PHE280
|
4.9
|
57.3
|
0.4
|
|
O
|
A:PHE280
|
4.9
|
67.4
|
0.4
|
|
O
|
A:PHE280
|
4.9
|
67.4
|
0.4
|
|
HD2
|
A:PHE280
|
4.9
|
67.6
|
0.1
|
|
HD2
|
A:PHE280
|
4.9
|
67.6
|
0.1
|
|
HB3
|
A:PHE196
|
4.9
|
26.0
|
0.4
|
|
CG
|
A:PHE196
|
5.0
|
27.8
|
0.4
|
|
Chlorine binding site 4 out
of 4 in 5qgf
Go back to
Chlorine Binding Sites List in 5qgf
Chlorine binding site 4 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOOA000539A
 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_FMOOA000539A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:58.4
occ:0.14
|
CL15
|
A:F8D402
|
0.0
|
58.4
|
0.1
|
|
CL15
|
A:F8D402
|
0.0
|
58.4
|
0.1
|
|
C14
|
A:F8D402
|
1.7
|
38.7
|
0.1
|
|
C14
|
A:F8D402
|
1.7
|
38.7
|
0.1
|
|
C16
|
A:F8D402
|
2.5
|
37.4
|
0.1
|
|
C16
|
A:F8D402
|
2.5
|
37.4
|
0.1
|
|
H161
|
A:F8D402
|
2.6
|
44.9
|
0.1
|
|
H161
|
A:F8D402
|
2.6
|
44.9
|
0.1
|
|
C13
|
A:F8D402
|
2.7
|
37.3
|
0.1
|
|
C13
|
A:F8D402
|
2.7
|
37.3
|
0.1
|
|
H131
|
A:F8D402
|
2.8
|
44.8
|
0.1
|
|
H131
|
A:F8D402
|
2.8
|
44.8
|
0.1
|
|
HE2
|
A:PHE280
|
3.0
|
86.7
|
0.4
|
|
HE2
|
A:PHE280
|
3.0
|
86.7
|
0.4
|
|
HD2
|
A:PHE280
|
3.4
|
65.5
|
0.4
|
|
HD2
|
A:PHE280
|
3.4
|
65.5
|
0.4
|
|
HE2
|
A:PHE280
|
3.7
|
63.8
|
0.1
|
|
HE2
|
A:PHE280
|
3.7
|
63.8
|
0.1
|
|
CE2
|
A:PHE280
|
3.7
|
72.3
|
0.4
|
|
CE2
|
A:PHE280
|
3.7
|
72.3
|
0.4
|
|
H011
|
A:F8D402
|
3.7
|
64.2
|
0.1
|
|
H011
|
A:F8D402
|
3.7
|
64.2
|
0.1
|
|
C17
|
A:F8D402
|
3.8
|
47.9
|
0.1
|
|
C17
|
A:F8D402
|
3.8
|
47.9
|
0.1
|
|
CD2
|
A:PHE280
|
3.9
|
54.6
|
0.4
|
|
CD2
|
A:PHE280
|
3.9
|
54.6
|
0.4
|
|
C12
|
A:F8D402
|
3.9
|
46.1
|
0.1
|
|
C12
|
A:F8D402
|
3.9
|
46.1
|
0.1
|
|
HD2
|
A:PHE196
|
4.3
|
45.0
|
0.1
|
|
HD2
|
A:PHE196
|
4.3
|
45.0
|
0.1
|
|
C11
|
A:F8D402
|
4.3
|
35.6
|
0.1
|
|
C11
|
A:F8D402
|
4.3
|
35.6
|
0.1
|
|
O
|
A:HOH518
|
4.4
|
49.6
|
1.0
|
|
CE2
|
A:PHE280
|
4.4
|
53.2
|
0.1
|
|
CE2
|
A:PHE280
|
4.4
|
53.2
|
0.1
|
|
CD1
|
A:PHE196
|
4.5
|
21.5
|
0.4
|
|
CD2
|
A:PHE196
|
4.5
|
37.5
|
0.1
|
|
CD2
|
A:PHE196
|
4.5
|
37.5
|
0.1
|
|
HA
|
A:ILE281
|
4.6
|
78.9
|
0.4
|
|
HA
|
A:ILE281
|
4.6
|
78.9
|
0.4
|
|
HD2
|
A:PHE196
|
4.6
|
48.2
|
0.4
|
|
HG21
|
A:ILE281
|
4.6
|
55.8
|
0.1
|
|
HG21
|
A:ILE281
|
4.6
|
55.8
|
0.1
|
|
HD1
|
A:PHE196
|
4.6
|
25.8
|
0.4
|
|
CD2
|
A:PHE196
|
4.6
|
40.2
|
0.4
|
|
CE1
|
A:PHE196
|
4.6
|
19.7
|
0.4
|
|
HE2
|
A:PHE196
|
4.7
|
39.3
|
0.1
|
|
HE2
|
A:PHE196
|
4.7
|
39.3
|
0.1
|
|
HE1
|
A:PHE196
|
4.7
|
23.7
|
0.4
|
|
CE2
|
A:PHE196
|
4.7
|
39.0
|
0.4
|
|
CE2
|
A:PHE196
|
4.7
|
32.7
|
0.1
|
|
CE2
|
A:PHE196
|
4.7
|
32.7
|
0.1
|
|
H121
|
A:F8D402
|
4.8
|
55.3
|
0.1
|
|
H121
|
A:F8D402
|
4.8
|
55.3
|
0.1
|
|
HE2
|
A:PHE196
|
4.8
|
46.9
|
0.4
|
|
CG
|
A:PHE196
|
4.8
|
17.5
|
0.4
|
|
C01
|
A:F8D402
|
4.8
|
53.5
|
0.1
|
|
C01
|
A:F8D402
|
4.8
|
53.5
|
0.1
|
|
HB3
|
A:PHE196
|
4.8
|
21.6
|
0.4
|
|
CZ
|
A:PHE280
|
4.9
|
57.3
|
0.4
|
|
CZ
|
A:PHE280
|
4.9
|
57.3
|
0.4
|
|
O
|
A:PHE280
|
4.9
|
67.4
|
0.4
|
|
O
|
A:PHE280
|
4.9
|
67.4
|
0.4
|
|
HD2
|
A:PHE280
|
4.9
|
67.6
|
0.1
|
|
HD2
|
A:PHE280
|
4.9
|
67.6
|
0.1
|
|
HB3
|
A:PHE196
|
4.9
|
26.0
|
0.4
|
|
CG
|
A:PHE196
|
5.0
|
27.8
|
0.4
|
|
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 15:37:26 2024
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