Bromine in PDB 5q0c: Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Enzymatic activity of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
All present enzymatic activity of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate:
3.1.3.11;
Protein crystallography data
The structure of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate, PDB code: 5q0c
was solved by
A.Ruf,
C.Joseph,
A.Alker,
D.Banner,
T.Tetaz,
J.Benz,
B.Kuhn,
M.G.Rudolph,
H.Yang,
C.Shao,
S.K.Burley,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.79 /
2.40
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
222.475,
240.518,
138.979,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
16.8 /
21
|
Bromine Binding Sites:
The binding sites of Bromine atom in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
(pdb code 5q0c). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the
Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate, PDB code: 5q0c:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Bromine binding site 1 out
of 8 in 5q0c
Go back to
Bromine Binding Sites List in 5q0c
Bromine binding site 1 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br401
b:91.3
occ:1.00
|
BR21
|
A:96G401
|
0.0
|
91.3
|
1.0
|
C11
|
A:96G401
|
1.9
|
91.7
|
1.0
|
C14
|
A:96G401
|
2.9
|
89.1
|
1.0
|
S5
|
A:96G401
|
3.1
|
76.4
|
1.0
|
CG
|
A:ARG23
|
3.6
|
85.5
|
1.0
|
CA
|
C:GLY29
|
3.6
|
51.6
|
1.0
|
O
|
C:GLY29
|
3.6
|
53.1
|
1.0
|
CG
|
A:MET19
|
3.7
|
52.3
|
1.0
|
CD
|
A:ARG23
|
3.7
|
97.7
|
1.0
|
CB
|
A:MET19
|
3.8
|
47.1
|
1.0
|
SD
|
A:MET19
|
4.0
|
62.7
|
1.0
|
C
|
C:GLY29
|
4.0
|
54.5
|
1.0
|
S5
|
C:96G401
|
4.1
|
77.3
|
1.0
|
N10
|
A:96G401
|
4.1
|
89.6
|
1.0
|
C11
|
C:96G401
|
4.2
|
90.4
|
1.0
|
C3
|
A:96G401
|
4.2
|
85.7
|
1.0
|
O
|
A:MET19
|
4.3
|
52.5
|
1.0
|
OE1
|
C:GLN33
|
4.3
|
79.9
|
1.0
|
CG2
|
C:THR32
|
4.4
|
37.9
|
1.0
|
CA
|
A:MET19
|
4.5
|
53.9
|
1.0
|
BR21
|
C:96G401
|
4.6
|
83.0
|
1.0
|
C
|
A:MET19
|
4.6
|
51.5
|
1.0
|
C14
|
C:96G401
|
4.7
|
85.4
|
1.0
|
C3
|
C:96G401
|
4.7
|
83.5
|
1.0
|
CB
|
C:THR32
|
4.7
|
49.4
|
1.0
|
O18
|
C:96G401
|
4.8
|
83.3
|
1.0
|
O
|
C:THR28
|
4.9
|
63.1
|
1.0
|
N
|
C:GLY29
|
4.9
|
66.5
|
1.0
|
N10
|
C:96G401
|
4.9
|
84.4
|
1.0
|
NE
|
A:ARG23
|
5.0
|
0.3
|
1.0
|
CB
|
A:ARG23
|
5.0
|
75.4
|
1.0
|
|
Bromine binding site 2 out
of 8 in 5q0c
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Bromine Binding Sites List in 5q0c
Bromine binding site 2 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br401
b:87.7
occ:1.00
|
BR21
|
B:96G401
|
0.0
|
87.7
|
1.0
|
C11
|
B:96G401
|
1.9
|
90.9
|
1.0
|
C14
|
B:96G401
|
2.9
|
81.2
|
1.0
|
S5
|
B:96G401
|
3.1
|
81.9
|
1.0
|
O
|
D:GLY29
|
3.6
|
47.6
|
1.0
|
CA
|
D:GLY29
|
3.7
|
45.9
|
1.0
|
CG
|
B:MET19
|
3.7
|
54.4
|
1.0
|
SD
|
B:MET19
|
3.8
|
60.1
|
1.0
|
CG
|
B:ARG23
|
3.9
|
81.5
|
1.0
|
CD
|
B:ARG23
|
3.9
|
89.0
|
1.0
|
CB
|
B:MET19
|
4.0
|
46.8
|
1.0
|
S5
|
D:96G401
|
4.0
|
77.8
|
1.0
|
C
|
D:GLY29
|
4.1
|
51.1
|
1.0
|
N10
|
B:96G401
|
4.1
|
80.5
|
1.0
|
CG2
|
D:THR32
|
4.2
|
36.8
|
1.0
|
C11
|
D:96G401
|
4.2
|
88.8
|
1.0
|
C3
|
B:96G401
|
4.2
|
79.8
|
1.0
|
CB
|
D:THR32
|
4.4
|
47.4
|
1.0
|
O18
|
D:96G401
|
4.5
|
67.4
|
1.0
|
C3
|
D:96G401
|
4.6
|
80.0
|
1.0
|
O
|
B:MET19
|
4.6
|
49.1
|
1.0
|
OE1
|
D:GLN33
|
4.6
|
62.6
|
1.0
|
CA
|
B:MET19
|
4.6
|
50.9
|
1.0
|
BR21
|
D:96G401
|
4.7
|
83.5
|
1.0
|
C14
|
D:96G401
|
4.7
|
83.8
|
1.0
|
N10
|
D:96G401
|
4.9
|
81.6
|
1.0
|
C
|
B:MET19
|
4.9
|
49.9
|
1.0
|
N
|
D:GLN33
|
5.0
|
44.8
|
1.0
|
N
|
D:GLY29
|
5.0
|
52.5
|
1.0
|
CE
|
B:MET19
|
5.0
|
65.2
|
1.0
|
|
Bromine binding site 3 out
of 8 in 5q0c
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Bromine Binding Sites List in 5q0c
Bromine binding site 3 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br401
b:83.0
occ:1.00
|
BR21
|
C:96G401
|
0.0
|
83.0
|
1.0
|
C11
|
C:96G401
|
1.9
|
90.4
|
1.0
|
C14
|
C:96G401
|
2.9
|
85.4
|
1.0
|
S5
|
C:96G401
|
3.1
|
77.3
|
1.0
|
S5
|
A:96G401
|
3.5
|
76.4
|
1.0
|
CA
|
A:GLY29
|
3.7
|
57.7
|
1.0
|
CD
|
C:ARG23
|
3.8
|
71.8
|
1.0
|
CG
|
C:MET19
|
3.8
|
54.1
|
1.0
|
O
|
A:GLY29
|
3.9
|
53.7
|
1.0
|
CG2
|
A:THR32
|
3.9
|
33.3
|
1.0
|
SD
|
C:MET19
|
3.9
|
60.0
|
1.0
|
CG
|
C:ARG23
|
4.0
|
64.2
|
1.0
|
C11
|
A:96G401
|
4.0
|
91.7
|
1.0
|
N10
|
C:96G401
|
4.1
|
84.4
|
1.0
|
C3
|
A:96G401
|
4.2
|
85.7
|
1.0
|
C3
|
C:96G401
|
4.2
|
83.5
|
1.0
|
CB
|
A:THR32
|
4.2
|
49.8
|
1.0
|
CB
|
C:MET19
|
4.2
|
50.9
|
1.0
|
C
|
A:GLY29
|
4.3
|
52.7
|
1.0
|
BR21
|
A:96G401
|
4.6
|
91.3
|
1.0
|
O18
|
A:96G401
|
4.6
|
70.3
|
1.0
|
C14
|
A:96G401
|
4.7
|
89.1
|
1.0
|
N8
|
A:96G401
|
4.7
|
80.5
|
1.0
|
N10
|
A:96G401
|
4.8
|
89.6
|
1.0
|
CA
|
C:MET19
|
4.9
|
55.5
|
1.0
|
C7
|
A:96G401
|
4.9
|
71.7
|
1.0
|
O
|
C:MET19
|
4.9
|
55.2
|
1.0
|
NE
|
C:ARG23
|
4.9
|
75.6
|
1.0
|
OG1
|
A:THR32
|
4.9
|
50.6
|
1.0
|
N
|
A:GLY29
|
4.9
|
69.0
|
1.0
|
OE1
|
A:GLN33
|
4.9
|
68.1
|
1.0
|
|
Bromine binding site 4 out
of 8 in 5q0c
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Bromine Binding Sites List in 5q0c
Bromine binding site 4 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br401
b:83.5
occ:1.00
|
BR21
|
D:96G401
|
0.0
|
83.5
|
1.0
|
C11
|
D:96G401
|
1.9
|
88.8
|
1.0
|
C14
|
D:96G401
|
2.9
|
83.8
|
1.0
|
S5
|
D:96G401
|
3.1
|
77.8
|
1.0
|
S5
|
B:96G401
|
3.7
|
81.9
|
1.0
|
CA
|
B:GLY29
|
3.7
|
47.3
|
1.0
|
CD
|
D:ARG23
|
3.7
|
89.8
|
1.0
|
O
|
B:GLY29
|
3.7
|
48.7
|
1.0
|
CG
|
D:ARG23
|
3.7
|
90.9
|
1.0
|
CG
|
D:MET19
|
3.7
|
61.1
|
1.0
|
SD
|
D:MET19
|
3.8
|
67.8
|
1.0
|
CG2
|
B:THR32
|
3.8
|
27.9
|
1.0
|
CB
|
D:MET19
|
4.0
|
54.0
|
1.0
|
N10
|
D:96G401
|
4.1
|
81.6
|
1.0
|
C
|
B:GLY29
|
4.2
|
52.6
|
1.0
|
C11
|
B:96G401
|
4.2
|
90.9
|
1.0
|
C3
|
D:96G401
|
4.2
|
80.0
|
1.0
|
CB
|
B:THR32
|
4.3
|
46.9
|
1.0
|
C3
|
B:96G401
|
4.4
|
79.8
|
1.0
|
BR21
|
B:96G401
|
4.7
|
87.7
|
1.0
|
O18
|
B:96G401
|
4.7
|
63.5
|
1.0
|
O
|
D:MET19
|
4.7
|
43.4
|
1.0
|
CA
|
D:MET19
|
4.7
|
54.0
|
1.0
|
C14
|
B:96G401
|
4.8
|
81.2
|
1.0
|
NE
|
D:ARG23
|
4.9
|
87.9
|
1.0
|
OE1
|
B:GLN33
|
4.9
|
69.8
|
1.0
|
N
|
B:GLY29
|
5.0
|
60.0
|
1.0
|
C
|
D:MET19
|
5.0
|
48.8
|
1.0
|
|
Bromine binding site 5 out
of 8 in 5q0c
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Bromine Binding Sites List in 5q0c
Bromine binding site 5 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Br401
b:0.1
occ:1.00
|
BR21
|
E:96G401
|
0.0
|
0.1
|
1.0
|
C11
|
E:96G401
|
1.9
|
0.6
|
1.0
|
C14
|
E:96G401
|
2.9
|
0.1
|
1.0
|
S5
|
E:96G401
|
3.1
|
0.6
|
1.0
|
CG
|
E:MET19
|
3.6
|
69.5
|
1.0
|
SD
|
E:MET19
|
3.7
|
76.0
|
1.0
|
CA
|
G:GLY29
|
3.8
|
73.9
|
1.0
|
O
|
G:GLY29
|
3.9
|
75.1
|
1.0
|
S5
|
G:96G401
|
3.9
|
0.1
|
1.0
|
CG
|
E:ARG23
|
3.9
|
0.5
|
1.0
|
CB
|
E:MET19
|
3.9
|
61.1
|
1.0
|
CD
|
E:ARG23
|
4.0
|
0.9
|
1.0
|
C11
|
G:96G401
|
4.0
|
0.0
|
1.0
|
CG2
|
G:THR32
|
4.1
|
42.1
|
1.0
|
N10
|
E:96G401
|
4.1
|
0.6
|
1.0
|
C3
|
E:96G401
|
4.2
|
0.9
|
1.0
|
C
|
G:GLY29
|
4.3
|
72.0
|
1.0
|
O18
|
G:96G401
|
4.4
|
0.1
|
1.0
|
CB
|
G:THR32
|
4.5
|
63.5
|
1.0
|
C3
|
G:96G401
|
4.5
|
0.4
|
1.0
|
BR21
|
G:96G401
|
4.5
|
0.6
|
1.0
|
C14
|
G:96G401
|
4.5
|
0.9
|
1.0
|
CA
|
E:MET19
|
4.6
|
66.0
|
1.0
|
O
|
E:MET19
|
4.7
|
74.3
|
1.0
|
OE1
|
G:GLN33
|
4.7
|
97.5
|
1.0
|
N10
|
G:96G401
|
4.8
|
0.8
|
1.0
|
CE
|
E:MET19
|
4.9
|
71.5
|
1.0
|
C
|
E:MET19
|
4.9
|
67.0
|
1.0
|
N
|
G:GLY29
|
5.0
|
82.2
|
1.0
|
|
Bromine binding site 6 out
of 8 in 5q0c
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Bromine Binding Sites List in 5q0c
Bromine binding site 6 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Br401
b:88.0
occ:1.00
|
BR21
|
F:96G401
|
0.0
|
88.0
|
1.0
|
C11
|
F:96G401
|
1.9
|
90.8
|
1.0
|
C14
|
F:96G401
|
2.9
|
88.5
|
1.0
|
S5
|
F:96G401
|
3.1
|
79.0
|
1.0
|
CG
|
F:MET19
|
3.7
|
64.2
|
1.0
|
O
|
H:GLY29
|
3.7
|
51.0
|
1.0
|
CD
|
F:ARG23
|
3.8
|
89.3
|
1.0
|
CA
|
H:GLY29
|
3.8
|
48.4
|
1.0
|
SD
|
F:MET19
|
3.8
|
72.7
|
1.0
|
CG
|
F:ARG23
|
3.8
|
86.3
|
1.0
|
S5
|
H:96G401
|
3.9
|
81.3
|
1.0
|
CB
|
F:MET19
|
4.0
|
58.1
|
1.0
|
N10
|
F:96G401
|
4.1
|
88.4
|
1.0
|
CG2
|
H:THR32
|
4.2
|
41.7
|
1.0
|
C11
|
H:96G401
|
4.2
|
91.0
|
1.0
|
C
|
H:GLY29
|
4.2
|
48.2
|
1.0
|
C3
|
F:96G401
|
4.2
|
84.9
|
1.0
|
CB
|
H:THR32
|
4.4
|
49.4
|
1.0
|
O18
|
H:96G401
|
4.5
|
80.8
|
1.0
|
BR21
|
H:96G401
|
4.6
|
91.3
|
1.0
|
C3
|
H:96G401
|
4.6
|
85.8
|
1.0
|
O
|
F:MET19
|
4.6
|
57.7
|
1.0
|
CA
|
F:MET19
|
4.6
|
58.0
|
1.0
|
C14
|
H:96G401
|
4.8
|
86.2
|
1.0
|
OE1
|
H:GLN33
|
4.8
|
74.6
|
1.0
|
C
|
F:MET19
|
5.0
|
55.8
|
1.0
|
NE
|
F:ARG23
|
5.0
|
91.4
|
1.0
|
|
Bromine binding site 7 out
of 8 in 5q0c
Go back to
Bromine Binding Sites List in 5q0c
Bromine binding site 7 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Br401
b:0.6
occ:1.00
|
BR21
|
G:96G401
|
0.0
|
0.6
|
1.0
|
C11
|
G:96G401
|
1.9
|
0.0
|
1.0
|
C14
|
G:96G401
|
2.9
|
0.9
|
1.0
|
S5
|
G:96G401
|
3.1
|
0.1
|
1.0
|
CD
|
G:ARG23
|
3.8
|
95.6
|
1.0
|
CG
|
G:ARG23
|
3.8
|
91.5
|
1.0
|
CG
|
G:MET19
|
3.8
|
67.3
|
1.0
|
O
|
E:GLY29
|
3.8
|
90.0
|
1.0
|
S5
|
E:96G401
|
3.8
|
0.6
|
1.0
|
CA
|
E:GLY29
|
3.9
|
90.7
|
1.0
|
SD
|
G:MET19
|
3.9
|
71.6
|
1.0
|
CG2
|
E:THR32
|
4.0
|
56.0
|
1.0
|
C11
|
E:96G401
|
4.1
|
0.6
|
1.0
|
N10
|
G:96G401
|
4.1
|
0.8
|
1.0
|
CB
|
G:MET19
|
4.1
|
57.0
|
1.0
|
C3
|
G:96G401
|
4.2
|
0.4
|
1.0
|
CB
|
E:THR32
|
4.3
|
63.2
|
1.0
|
C
|
E:GLY29
|
4.3
|
91.0
|
1.0
|
O18
|
E:96G401
|
4.4
|
0.2
|
1.0
|
BR21
|
E:96G401
|
4.5
|
0.1
|
1.0
|
C3
|
E:96G401
|
4.5
|
0.9
|
1.0
|
O
|
G:MET19
|
4.6
|
72.6
|
1.0
|
C14
|
E:96G401
|
4.7
|
0.1
|
1.0
|
CA
|
G:MET19
|
4.7
|
67.4
|
1.0
|
OE1
|
E:GLN33
|
4.8
|
96.9
|
1.0
|
NE
|
G:ARG23
|
4.9
|
0.4
|
1.0
|
N10
|
E:96G401
|
4.9
|
0.6
|
1.0
|
|
Bromine binding site 8 out
of 8 in 5q0c
Go back to
Bromine Binding Sites List in 5q0c
Bromine binding site 8 out
of 8 in the Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl)Thiophen-2- Yl]Sulfonylurea and with Fructose-2,6-Diphosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Br401
b:91.3
occ:1.00
|
BR21
|
H:96G401
|
0.0
|
91.3
|
1.0
|
C11
|
H:96G401
|
1.9
|
91.0
|
1.0
|
C14
|
H:96G401
|
2.9
|
86.2
|
1.0
|
S5
|
H:96G401
|
3.1
|
81.3
|
1.0
|
CG
|
H:MET19
|
3.7
|
49.8
|
1.0
|
CA
|
F:GLY29
|
3.7
|
48.5
|
1.0
|
SD
|
H:MET19
|
3.7
|
65.5
|
1.0
|
CD
|
H:ARG23
|
3.8
|
99.1
|
1.0
|
CG
|
H:ARG23
|
3.8
|
91.4
|
1.0
|
O
|
F:GLY29
|
3.8
|
51.1
|
1.0
|
CB
|
H:MET19
|
3.9
|
42.8
|
1.0
|
S5
|
F:96G401
|
3.9
|
79.0
|
1.0
|
C11
|
F:96G401
|
4.0
|
90.8
|
1.0
|
CG2
|
F:THR32
|
4.1
|
41.8
|
1.0
|
N10
|
H:96G401
|
4.1
|
86.2
|
1.0
|
C3
|
H:96G401
|
4.2
|
85.8
|
1.0
|
C
|
F:GLY29
|
4.3
|
49.2
|
1.0
|
CB
|
F:THR32
|
4.3
|
44.8
|
1.0
|
C3
|
F:96G401
|
4.4
|
84.9
|
1.0
|
C14
|
F:96G401
|
4.4
|
88.5
|
1.0
|
O18
|
F:96G401
|
4.5
|
81.2
|
1.0
|
OE1
|
F:GLN33
|
4.5
|
68.4
|
1.0
|
BR21
|
F:96G401
|
4.6
|
88.0
|
1.0
|
O
|
H:MET19
|
4.6
|
54.0
|
1.0
|
CA
|
H:MET19
|
4.6
|
51.0
|
1.0
|
N10
|
F:96G401
|
4.7
|
88.4
|
1.0
|
NE
|
H:ARG23
|
4.9
|
98.9
|
1.0
|
C
|
H:MET19
|
4.9
|
50.8
|
1.0
|
CE
|
H:MET19
|
4.9
|
66.8
|
1.0
|
N
|
F:GLY29
|
5.0
|
64.6
|
1.0
|
|
Reference:
A.Ruf,
C.Joseph,
A.Alker,
D.Banner,
T.Tetaz,
J.Benz,
B.Kuhn,
M.G.Rudolph.
Human Liver Fructose-1,6-Bisphosphatase 1 (Fructose 1,6-Bisphosphate 1-Phosphatase, E.C.3.1.3.11) Complexed with the Allosteric Inhibitor 1-(5-Bromo-1,3-Thiazol-2-Yl)-3-[5-(4-Methoxyphenyl) Thiophen-2-Yl]Sulfonylurea and with F2,6P To Be Published.
Page generated: Thu Jul 11 00:47:55 2024
|