Bromine in PDB 2wdu: Fasciola Hepatica Sigma Class Gst
Enzymatic activity of Fasciola Hepatica Sigma Class Gst
All present enzymatic activity of Fasciola Hepatica Sigma Class Gst:
2.5.1.18;
Protein crystallography data
The structure of Fasciola Hepatica Sigma Class Gst, PDB code: 2wdu
was solved by
K.Line,
M.N.Isupov,
E.J.Lacourse,
P.M.Brophy,
J.A.Littlechild,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
64.42 /
1.62
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
53.947,
87.419,
93.988,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.088 /
22.384
|
Bromine Binding Sites:
The binding sites of Bromine atom in the Fasciola Hepatica Sigma Class Gst
(pdb code 2wdu). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the
Fasciola Hepatica Sigma Class Gst, PDB code: 2wdu:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Bromine binding site 1 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 1 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1215
b:15.9
occ:0.50
|
BR
|
A:BR1218
|
3.0
|
35.9
|
0.5
|
OG1
|
A:THR168
|
3.2
|
15.3
|
1.0
|
NH2
|
A:ARG206
|
3.3
|
19.2
|
1.0
|
NH1
|
A:ARG206
|
3.4
|
19.6
|
1.0
|
CE1
|
A:PHE164
|
3.6
|
17.4
|
1.0
|
CB
|
A:THR168
|
3.7
|
14.2
|
1.0
|
CD1
|
A:PHE164
|
3.8
|
16.4
|
1.0
|
CA
|
A:THR165
|
3.8
|
11.3
|
1.0
|
CZ
|
A:ARG206
|
3.8
|
19.3
|
1.0
|
CG2
|
A:THR165
|
3.9
|
11.6
|
1.0
|
CG2
|
A:THR168
|
4.0
|
15.4
|
1.0
|
CB
|
A:THR165
|
4.2
|
13.5
|
1.0
|
CG
|
A:GLU18
|
4.3
|
18.1
|
1.0
|
N
|
A:THR165
|
4.5
|
11.1
|
1.0
|
CD1
|
A:LEU22
|
4.6
|
17.5
|
1.0
|
CD
|
A:ARG14
|
4.6
|
18.9
|
1.0
|
O
|
A:PHE164
|
4.6
|
13.3
|
1.0
|
CD2
|
A:LEU203
|
4.7
|
23.1
|
1.0
|
O
|
A:HOH2170
|
4.7
|
35.1
|
1.0
|
O
|
A:THR165
|
4.7
|
13.5
|
1.0
|
C
|
A:THR165
|
4.8
|
8.8
|
1.0
|
CZ
|
A:PHE164
|
4.8
|
16.1
|
1.0
|
C
|
A:PHE164
|
4.8
|
10.8
|
1.0
|
|
Bromine binding site 2 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 2 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1216
b:26.5
occ:0.50
|
OG
|
A:SER140
|
2.9
|
12.2
|
0.5
|
OG
|
A:SER140
|
3.3
|
25.4
|
0.5
|
CA
|
A:PHE182
|
3.4
|
16.2
|
1.0
|
N
|
A:LYS184
|
3.4
|
20.3
|
1.0
|
C
|
A:PHE182
|
3.4
|
18.6
|
1.0
|
CB
|
A:LYS184
|
3.6
|
23.4
|
1.0
|
N
|
A:PRO183
|
3.7
|
24.0
|
1.0
|
CB
|
A:SER140
|
3.8
|
14.6
|
0.5
|
CB
|
A:PHE182
|
3.9
|
14.6
|
1.0
|
CD2
|
A:PHE182
|
3.9
|
14.9
|
1.0
|
O
|
A:PHE182
|
3.9
|
15.8
|
1.0
|
CB
|
A:SER140
|
3.9
|
17.1
|
0.5
|
N
|
A:LEU185
|
3.9
|
13.2
|
1.0
|
CD
|
A:PRO183
|
3.9
|
25.9
|
1.0
|
CG
|
A:LYS184
|
4.0
|
29.0
|
1.0
|
CA
|
A:LYS184
|
4.0
|
19.5
|
1.0
|
O
|
A:HOH2182
|
4.2
|
30.9
|
1.0
|
CD
|
A:LYS184
|
4.2
|
32.6
|
1.0
|
O
|
A:HOH2149
|
4.3
|
25.4
|
1.0
|
CG
|
A:PHE182
|
4.4
|
10.7
|
1.0
|
C
|
A:PRO183
|
4.4
|
18.0
|
1.0
|
C
|
A:LYS184
|
4.4
|
17.6
|
1.0
|
CG
|
A:LEU185
|
4.4
|
12.2
|
1.0
|
CA
|
A:PRO183
|
4.7
|
25.9
|
1.0
|
CG
|
A:PRO183
|
4.7
|
21.9
|
1.0
|
N
|
A:PHE182
|
4.8
|
14.6
|
1.0
|
O
|
A:LYS181
|
4.8
|
18.1
|
1.0
|
CB
|
A:LEU185
|
4.9
|
13.1
|
1.0
|
CA
|
A:SER140
|
5.0
|
16.3
|
0.5
|
CA
|
A:SER140
|
5.0
|
14.6
|
0.5
|
CD1
|
A:LEU185
|
5.0
|
15.5
|
1.0
|
|
Bromine binding site 3 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 3 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1217
b:25.2
occ:0.50
|
O
|
A:HOH2032
|
2.9
|
35.6
|
1.0
|
NZ
|
A:LYS181
|
3.2
|
23.3
|
1.0
|
O
|
A:HOH2181
|
3.2
|
52.8
|
1.0
|
O
|
A:HOH2176
|
3.5
|
42.8
|
1.0
|
O
|
A:HOH2085
|
3.7
|
47.2
|
1.0
|
CB
|
A:GLN180
|
3.7
|
25.3
|
1.0
|
CE
|
A:LYS181
|
3.9
|
14.4
|
1.0
|
CD
|
A:LYS181
|
3.9
|
18.9
|
1.0
|
CG
|
A:GLN180
|
4.0
|
24.9
|
1.0
|
CA
|
A:PHE177
|
4.1
|
21.3
|
1.0
|
CD1
|
A:PHE177
|
4.2
|
20.9
|
1.0
|
O
|
A:GLY176
|
4.4
|
27.4
|
1.0
|
N
|
A:PHE177
|
4.5
|
22.5
|
1.0
|
C
|
A:GLY176
|
4.6
|
24.4
|
1.0
|
CB
|
A:PHE177
|
4.8
|
21.8
|
1.0
|
O
|
A:PHE177
|
4.8
|
20.5
|
1.0
|
CE
|
A:LYS128
|
4.9
|
31.8
|
1.0
|
CG
|
A:PHE177
|
5.0
|
23.7
|
1.0
|
C
|
A:PHE177
|
5.0
|
19.8
|
1.0
|
|
Bromine binding site 4 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 4 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1218
b:35.9
occ:0.50
|
BR
|
A:BR1215
|
3.0
|
15.9
|
0.5
|
NH2
|
A:ARG14
|
3.1
|
20.2
|
1.0
|
CE1
|
A:HIS169
|
3.3
|
11.9
|
1.0
|
O
|
A:THR165
|
3.3
|
13.5
|
1.0
|
O
|
A:HOH2022
|
3.4
|
15.4
|
1.0
|
NE2
|
A:HIS169
|
3.6
|
16.2
|
1.0
|
CD
|
A:ARG14
|
3.6
|
18.9
|
1.0
|
CB
|
A:THR168
|
3.7
|
14.2
|
1.0
|
ND1
|
A:HIS169
|
3.7
|
16.7
|
1.0
|
CA
|
A:THR165
|
3.8
|
11.3
|
1.0
|
CG2
|
A:THR168
|
3.8
|
15.4
|
1.0
|
CB
|
A:THR165
|
3.8
|
13.5
|
1.0
|
C
|
A:THR165
|
3.9
|
8.8
|
1.0
|
CB
|
A:ARG14
|
4.1
|
16.1
|
1.0
|
CZ
|
A:ARG14
|
4.1
|
20.1
|
1.0
|
CD2
|
A:HIS169
|
4.2
|
12.3
|
1.0
|
CG
|
A:HIS169
|
4.3
|
10.5
|
1.0
|
OG1
|
A:THR168
|
4.3
|
15.3
|
1.0
|
NE
|
A:ARG14
|
4.3
|
18.7
|
1.0
|
CG
|
A:ARG14
|
4.3
|
16.6
|
1.0
|
CG2
|
A:THR165
|
4.5
|
11.6
|
1.0
|
CG
|
A:GLU18
|
4.5
|
18.1
|
1.0
|
N
|
A:HIS169
|
4.7
|
12.4
|
1.0
|
CB
|
A:GLU18
|
4.7
|
13.3
|
1.0
|
CA
|
A:THR168
|
4.9
|
12.9
|
1.0
|
NH2
|
A:ARG206
|
4.9
|
19.2
|
1.0
|
|
Bromine binding site 5 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 5 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br1214
b:19.9
occ:0.50
|
OE2
|
B:GLU18
|
0.9
|
2.0
|
0.3
|
CD
|
B:GLU18
|
1.5
|
16.5
|
0.3
|
OE1
|
B:GLU18
|
1.9
|
21.4
|
0.3
|
OH
|
B:TYR202
|
3.0
|
21.9
|
1.0
|
CG
|
B:GLU18
|
3.0
|
19.0
|
0.3
|
O
|
B:HOH2029
|
3.0
|
32.9
|
1.0
|
O
|
B:HOH2061
|
3.5
|
28.9
|
1.0
|
NH2
|
B:ARG206
|
3.5
|
20.9
|
1.0
|
CD
|
B:ARG206
|
3.5
|
28.7
|
1.0
|
CG
|
B:GLU18
|
3.6
|
10.6
|
0.7
|
CD
|
B:ARG21
|
3.6
|
11.5
|
1.0
|
NH2
|
B:ARG21
|
3.7
|
13.6
|
1.0
|
CZ
|
B:TYR202
|
3.9
|
25.3
|
1.0
|
CE2
|
B:TYR202
|
3.9
|
25.2
|
1.0
|
CB
|
B:GLU18
|
4.0
|
14.5
|
0.3
|
CG
|
B:ARG14
|
4.2
|
17.9
|
1.0
|
CB
|
B:GLU18
|
4.3
|
13.2
|
0.7
|
CB
|
B:ARG21
|
4.3
|
11.4
|
1.0
|
CA
|
B:GLU18
|
4.4
|
13.0
|
0.3
|
CA
|
B:GLU18
|
4.4
|
12.6
|
0.7
|
CZ
|
B:ARG206
|
4.4
|
30.4
|
1.0
|
NE
|
B:ARG206
|
4.4
|
21.1
|
1.0
|
CD
|
B:GLU18
|
4.5
|
14.2
|
0.7
|
NE
|
B:ARG21
|
4.5
|
14.9
|
1.0
|
CG
|
B:ARG206
|
4.5
|
28.1
|
1.0
|
CG
|
B:ARG21
|
4.5
|
7.9
|
1.0
|
CZ
|
B:ARG21
|
4.6
|
10.8
|
1.0
|
OE1
|
B:GLU18
|
4.6
|
15.8
|
0.7
|
O
|
B:HOH2247
|
4.9
|
29.7
|
1.0
|
CA
|
B:ARG14
|
5.0
|
12.3
|
1.0
|
O
|
B:HOH2243
|
5.0
|
17.1
|
1.0
|
|
Bromine binding site 6 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 6 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br1215
b:53.5
occ:0.50
|
OD1
|
B:ASP62
|
1.0
|
39.6
|
0.5
|
CG
|
B:ASP62
|
1.8
|
42.7
|
0.5
|
OD2
|
B:ASP62
|
2.4
|
38.8
|
0.5
|
CB
|
B:ASP62
|
3.1
|
42.0
|
0.5
|
N
|
B:ASP62
|
3.2
|
41.3
|
1.0
|
CB
|
B:ASP62
|
3.2
|
43.1
|
0.5
|
N
|
B:LYS64
|
3.4
|
27.5
|
1.0
|
N
|
B:GLY63
|
3.5
|
39.0
|
1.0
|
CA
|
B:ASP62
|
3.5
|
41.7
|
0.5
|
CA
|
B:ASP62
|
3.5
|
42.1
|
0.5
|
C
|
B:GLY60
|
3.5
|
31.7
|
1.0
|
CA
|
B:GLY60
|
3.5
|
27.9
|
1.0
|
CB
|
B:LYS64
|
3.6
|
30.6
|
1.0
|
C
|
B:ASP62
|
3.7
|
41.7
|
1.0
|
N
|
B:PRO61
|
3.8
|
38.5
|
1.0
|
O
|
B:GLY60
|
3.9
|
32.0
|
1.0
|
CA
|
B:LYS64
|
4.1
|
28.0
|
1.0
|
CD
|
B:PRO61
|
4.2
|
38.1
|
1.0
|
N
|
B:GLY60
|
4.2
|
25.6
|
1.0
|
C
|
B:PRO61
|
4.3
|
40.7
|
1.0
|
C
|
B:GLY63
|
4.4
|
31.6
|
1.0
|
CA
|
B:GLY63
|
4.5
|
34.2
|
1.0
|
CG
|
B:ASP62
|
4.5
|
44.1
|
0.5
|
O
|
B:LYS64
|
4.6
|
22.8
|
1.0
|
CA
|
B:PRO61
|
4.6
|
39.1
|
1.0
|
O
|
B:ASP62
|
4.7
|
41.8
|
1.0
|
CE
|
B:LYS64
|
4.9
|
46.1
|
1.0
|
C
|
B:LYS64
|
4.9
|
23.4
|
1.0
|
CG
|
B:LYS64
|
4.9
|
36.3
|
1.0
|
OD2
|
B:ASP62
|
5.0
|
42.9
|
0.5
|
|
Bromine binding site 7 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 7 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br1216
b:16.9
occ:0.30
|
OE1
|
B:GLU18
|
2.2
|
15.8
|
0.7
|
O
|
B:HOH2030
|
3.1
|
18.4
|
1.0
|
CD
|
B:GLU18
|
3.2
|
14.2
|
0.7
|
NH1
|
B:ARG206
|
3.3
|
25.4
|
1.0
|
OG1
|
B:THR168
|
3.3
|
19.2
|
1.0
|
OE2
|
B:GLU18
|
3.4
|
11.3
|
0.7
|
CE2
|
B:PHE164
|
3.5
|
20.9
|
1.0
|
NH2
|
B:ARG206
|
3.6
|
20.9
|
1.0
|
CB
|
B:THR168
|
3.7
|
16.7
|
1.0
|
CZ
|
B:ARG206
|
3.9
|
30.4
|
1.0
|
CD2
|
B:PHE164
|
3.9
|
21.7
|
1.0
|
CG2
|
B:THR168
|
4.0
|
18.6
|
1.0
|
CA
|
B:THR165
|
4.1
|
9.5
|
1.0
|
CG2
|
B:THR165
|
4.1
|
11.1
|
1.0
|
CD
|
B:ARG14
|
4.4
|
19.8
|
1.0
|
CB
|
B:THR165
|
4.5
|
12.4
|
1.0
|
CZ
|
B:PHE164
|
4.5
|
20.7
|
1.0
|
CG
|
B:GLU18
|
4.6
|
10.6
|
0.7
|
CD2
|
B:LEU203
|
4.7
|
23.4
|
1.0
|
O
|
B:THR165
|
4.7
|
15.0
|
1.0
|
O
|
B:PHE164
|
4.8
|
11.0
|
1.0
|
N
|
B:THR165
|
4.8
|
11.5
|
1.0
|
NH2
|
B:ARG14
|
4.8
|
19.6
|
1.0
|
CD1
|
B:LEU22
|
4.9
|
14.4
|
1.0
|
O
|
B:HOH2246
|
4.9
|
39.7
|
1.0
|
C
|
B:THR165
|
4.9
|
14.1
|
1.0
|
|
Bromine binding site 8 out
of 8 in 2wdu
Go back to
Bromine Binding Sites List in 2wdu
Bromine binding site 8 out
of 8 in the Fasciola Hepatica Sigma Class Gst
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Fasciola Hepatica Sigma Class Gst within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br1217
b:28.1
occ:0.50
|
O
|
B:HOH2016
|
3.0
|
18.1
|
1.0
|
O
|
B:HOH2023
|
3.1
|
31.3
|
1.0
|
N
|
B:MET38
|
3.5
|
20.2
|
1.0
|
CG
|
B:MET38
|
3.6
|
24.2
|
0.5
|
CE
|
B:MET38
|
3.7
|
28.9
|
0.5
|
CA
|
B:THR37
|
3.9
|
19.1
|
1.0
|
CB
|
B:THR37
|
4.2
|
19.5
|
1.0
|
CB
|
B:MET38
|
4.2
|
20.3
|
0.5
|
C
|
B:THR37
|
4.2
|
18.3
|
1.0
|
CB
|
B:MET38
|
4.2
|
21.2
|
0.5
|
CB
|
B:GLN12
|
4.3
|
17.5
|
1.0
|
CG2
|
B:THR37
|
4.4
|
20.5
|
1.0
|
SD
|
B:MET38
|
4.4
|
32.4
|
0.5
|
CA
|
B:MET38
|
4.5
|
21.1
|
0.5
|
CA
|
B:MET38
|
4.5
|
22.2
|
0.5
|
CG
|
B:MET38
|
4.5
|
32.0
|
0.5
|
O
|
B:PHE36
|
4.7
|
16.2
|
1.0
|
O
|
B:HOH2068
|
4.7
|
25.2
|
1.0
|
CD
|
B:GLN12
|
4.9
|
24.4
|
1.0
|
OE1
|
B:GLN12
|
4.9
|
27.4
|
1.0
|
CE1
|
B:PHE13
|
4.9
|
31.8
|
1.0
|
|
Reference:
K.Line,
M.N.Isupov,
E.J.Lacourse,
P.M.Brophy,
J.A.Littlechild.
The 1.6 Angstrom Crystal Structure of the Fasciola Hepatica Sigma Class Gst To Be Published.
Page generated: Wed Jul 10 18:50:59 2024
|