Chlorine in PDB 2y5l: Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Enzymatic activity of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
All present enzymatic activity of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase:
3.1.3.11;
Protein crystallography data
The structure of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase, PDB code: 2y5l
was solved by
A.Ruf,
P.Hebeisen,
W.Haap,
B.Kuhn,
P.Mohr,
H.P.Wessel,
U.Zutter,
S.Kirchner,
J.Benz,
C.Joseph,
R.Alvarez-Sanchez,
M.Gubler,
B.Schott,
A.Benardeau,
E.Tozzo,
E.Kitas,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
142.86 /
2.20
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
66.791,
285.084,
83.687,
90.00,
97.30,
90.00
|
R / Rfree (%)
|
20.497 /
25.375
|
Other elements in 2y5l:
The structure of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
(pdb code 2y5l). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase, PDB code: 2y5l:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 1 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl1000
b:44.5
occ:1.00
|
CL
|
A:RO81000
|
0.0
|
44.5
|
1.0
|
C17
|
A:RO81000
|
1.8
|
40.3
|
1.0
|
C19
|
A:RO81000
|
2.7
|
34.7
|
1.0
|
C15
|
A:RO81000
|
2.8
|
37.0
|
1.0
|
CG1
|
A:VAL17
|
3.5
|
60.2
|
1.0
|
O
|
A:VAL17
|
3.6
|
38.8
|
1.0
|
SD
|
A:MET177
|
3.8
|
49.0
|
1.0
|
CG2
|
A:VAL17
|
4.0
|
46.3
|
1.0
|
CA
|
A:VAL17
|
4.0
|
43.3
|
1.0
|
C18
|
A:RO81000
|
4.0
|
37.3
|
1.0
|
CB
|
A:VAL17
|
4.0
|
40.6
|
1.0
|
C14
|
A:RO81000
|
4.0
|
34.6
|
1.0
|
CB
|
A:GLU20
|
4.1
|
47.7
|
1.0
|
CD2
|
A:LEU30
|
4.1
|
34.9
|
1.0
|
C
|
A:VAL17
|
4.2
|
42.7
|
1.0
|
OG1
|
A:THR31
|
4.2
|
45.5
|
1.0
|
CD1
|
A:LEU34
|
4.2
|
32.1
|
1.0
|
CE
|
A:MET177
|
4.3
|
46.1
|
1.0
|
N
|
A:GLY21
|
4.4
|
42.2
|
1.0
|
C16
|
A:RO81000
|
4.5
|
38.9
|
1.0
|
CG
|
A:LEU30
|
4.6
|
35.2
|
1.0
|
C
|
A:GLU20
|
4.8
|
45.1
|
1.0
|
CA
|
A:GLY21
|
4.9
|
45.5
|
1.0
|
CG
|
A:GLU20
|
5.0
|
54.4
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 2 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl1000
b:49.3
occ:1.00
|
CL
|
B:RO81000
|
0.0
|
49.3
|
1.0
|
C17
|
B:RO81000
|
1.8
|
48.4
|
1.0
|
C15
|
B:RO81000
|
2.7
|
46.0
|
1.0
|
C19
|
B:RO81000
|
2.8
|
50.0
|
1.0
|
CG1
|
B:VAL17
|
3.4
|
42.8
|
1.0
|
O
|
B:VAL17
|
3.6
|
46.8
|
1.0
|
SD
|
B:MET177
|
3.8
|
47.7
|
1.0
|
CE
|
B:MET177
|
3.9
|
41.0
|
1.0
|
C14
|
B:RO81000
|
4.0
|
43.1
|
1.0
|
C18
|
B:RO81000
|
4.0
|
43.8
|
1.0
|
CA
|
B:VAL17
|
4.1
|
37.0
|
1.0
|
CB
|
B:VAL17
|
4.1
|
34.7
|
1.0
|
CG2
|
B:VAL17
|
4.1
|
39.1
|
1.0
|
CB
|
B:GLU20
|
4.1
|
44.7
|
1.0
|
CD1
|
B:LEU34
|
4.2
|
32.1
|
1.0
|
C
|
B:VAL17
|
4.2
|
41.8
|
1.0
|
OG1
|
B:THR31
|
4.3
|
37.8
|
1.0
|
N
|
B:GLY21
|
4.4
|
37.2
|
1.0
|
CD2
|
B:LEU30
|
4.5
|
38.4
|
1.0
|
C16
|
B:RO81000
|
4.5
|
44.0
|
1.0
|
CG
|
B:LEU30
|
4.6
|
35.0
|
1.0
|
C
|
B:GLU20
|
4.8
|
37.7
|
1.0
|
CA
|
B:GLY21
|
4.8
|
38.7
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 3 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl1000
b:50.2
occ:1.00
|
CL
|
C:RO81000
|
0.0
|
50.2
|
1.0
|
C17
|
C:RO81000
|
1.8
|
40.2
|
1.0
|
C15
|
C:RO81000
|
2.7
|
38.6
|
1.0
|
C19
|
C:RO81000
|
2.8
|
39.5
|
1.0
|
CG1
|
C:VAL17
|
3.7
|
48.0
|
1.0
|
O
|
C:VAL17
|
3.7
|
39.3
|
1.0
|
CG2
|
C:VAL17
|
3.9
|
43.3
|
1.0
|
SD
|
C:MET177
|
3.9
|
49.0
|
1.0
|
OG1
|
C:THR31
|
3.9
|
40.6
|
1.0
|
CD1
|
C:LEU34
|
4.0
|
31.3
|
1.0
|
C14
|
C:RO81000
|
4.0
|
39.4
|
1.0
|
CB
|
C:VAL17
|
4.1
|
42.4
|
1.0
|
CE
|
C:MET177
|
4.1
|
40.0
|
1.0
|
CD2
|
C:LEU30
|
4.1
|
36.0
|
1.0
|
C18
|
C:RO81000
|
4.1
|
33.4
|
1.0
|
CA
|
C:VAL17
|
4.1
|
42.5
|
1.0
|
C
|
C:VAL17
|
4.3
|
43.6
|
1.0
|
CB
|
C:GLU20
|
4.3
|
50.5
|
1.0
|
CG
|
C:LEU30
|
4.4
|
39.7
|
1.0
|
N
|
C:GLY21
|
4.5
|
50.2
|
1.0
|
C16
|
C:RO81000
|
4.6
|
37.4
|
1.0
|
CA
|
C:GLY21
|
4.8
|
48.4
|
1.0
|
C
|
C:GLU20
|
5.0
|
45.9
|
1.0
|
N
|
C:THR31
|
5.0
|
39.0
|
1.0
|
CA
|
C:THR31
|
5.0
|
38.6
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 4 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl1000
b:47.4
occ:1.00
|
CL
|
D:RO81000
|
0.0
|
47.4
|
1.0
|
C17
|
D:RO81000
|
1.8
|
45.8
|
1.0
|
C15
|
D:RO81000
|
2.7
|
40.8
|
1.0
|
C19
|
D:RO81000
|
2.8
|
40.8
|
1.0
|
CG2
|
D:VAL17
|
3.8
|
40.3
|
1.0
|
O
|
D:VAL17
|
3.8
|
37.5
|
1.0
|
SD
|
D:MET177
|
3.8
|
40.8
|
1.0
|
CD1
|
D:LEU34
|
3.9
|
25.5
|
1.0
|
C14
|
D:RO81000
|
4.0
|
38.7
|
1.0
|
OG1
|
D:THR31
|
4.0
|
29.1
|
1.0
|
CG1
|
D:VAL17
|
4.0
|
43.6
|
1.0
|
C18
|
D:RO81000
|
4.1
|
35.1
|
1.0
|
CE
|
D:MET177
|
4.1
|
33.1
|
1.0
|
CA
|
D:VAL17
|
4.1
|
35.2
|
1.0
|
CB
|
D:VAL17
|
4.1
|
40.6
|
1.0
|
CD2
|
D:LEU30
|
4.3
|
35.2
|
1.0
|
C
|
D:VAL17
|
4.3
|
40.4
|
1.0
|
CG
|
D:LEU30
|
4.4
|
33.3
|
1.0
|
CB
|
D:GLU20
|
4.4
|
49.4
|
1.0
|
C16
|
D:RO81000
|
4.6
|
38.0
|
1.0
|
N
|
D:GLY21
|
4.6
|
38.1
|
1.0
|
CB
|
D:LEU30
|
4.9
|
33.5
|
1.0
|
CA
|
D:GLY21
|
4.9
|
37.2
|
1.0
|
C
|
D:GLU20
|
5.0
|
41.4
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 5 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl1000
b:46.1
occ:1.00
|
CL
|
E:RO81000
|
0.0
|
46.1
|
1.0
|
C17
|
E:RO81000
|
1.8
|
50.3
|
1.0
|
C15
|
E:RO81000
|
2.8
|
43.8
|
1.0
|
C19
|
E:RO81000
|
2.8
|
51.4
|
1.0
|
O
|
E:VAL17
|
3.6
|
46.8
|
1.0
|
SD
|
E:MET177
|
3.7
|
56.9
|
1.0
|
CG2
|
E:VAL17
|
3.8
|
44.8
|
1.0
|
CE
|
E:MET177
|
3.9
|
62.1
|
1.0
|
CA
|
E:VAL17
|
4.1
|
47.3
|
1.0
|
C14
|
E:RO81000
|
4.1
|
45.0
|
1.0
|
C18
|
E:RO81000
|
4.1
|
50.8
|
1.0
|
CG1
|
E:VAL17
|
4.1
|
48.5
|
1.0
|
CB
|
E:GLU20
|
4.1
|
58.3
|
1.0
|
CD1
|
E:LEU34
|
4.2
|
40.4
|
1.0
|
CB
|
E:VAL17
|
4.2
|
47.1
|
1.0
|
CD2
|
E:LEU30
|
4.2
|
38.7
|
1.0
|
C
|
E:VAL17
|
4.3
|
48.9
|
1.0
|
OG1
|
E:THR31
|
4.3
|
48.3
|
1.0
|
CG
|
E:LEU30
|
4.4
|
38.1
|
1.0
|
N
|
E:GLY21
|
4.4
|
51.8
|
1.0
|
C16
|
E:RO81000
|
4.6
|
49.8
|
1.0
|
C
|
E:GLU20
|
4.9
|
52.7
|
1.0
|
CA
|
E:GLY21
|
4.9
|
54.6
|
1.0
|
N
|
E:THR31
|
5.0
|
33.5
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 6 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl1000
b:58.3
occ:1.00
|
CL
|
F:RO81000
|
0.0
|
58.3
|
1.0
|
C17
|
F:RO81000
|
1.8
|
58.4
|
1.0
|
C15
|
F:RO81000
|
2.7
|
53.0
|
1.0
|
C19
|
F:RO81000
|
2.8
|
57.1
|
1.0
|
O
|
F:VAL17
|
3.7
|
49.4
|
1.0
|
CG2
|
F:VAL17
|
3.8
|
48.6
|
1.0
|
SD
|
F:MET177
|
3.8
|
55.0
|
1.0
|
CG1
|
F:VAL17
|
3.9
|
51.9
|
1.0
|
CD1
|
F:LEU34
|
4.0
|
40.6
|
1.0
|
C14
|
F:RO81000
|
4.0
|
53.8
|
1.0
|
C18
|
F:RO81000
|
4.1
|
53.8
|
1.0
|
CB
|
F:VAL17
|
4.1
|
46.1
|
1.0
|
OG1
|
F:THR31
|
4.1
|
44.7
|
1.0
|
CD2
|
F:LEU30
|
4.1
|
49.0
|
1.0
|
CE
|
F:MET177
|
4.1
|
50.9
|
1.0
|
CA
|
F:VAL17
|
4.2
|
48.6
|
1.0
|
C
|
F:VAL17
|
4.3
|
52.9
|
1.0
|
CB
|
F:GLU20
|
4.3
|
55.5
|
1.0
|
CG
|
F:LEU30
|
4.4
|
52.6
|
1.0
|
C16
|
F:RO81000
|
4.6
|
57.1
|
1.0
|
N
|
F:GLY21
|
4.7
|
55.5
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 7 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl1000
b:50.8
occ:1.00
|
CL
|
G:RO81000
|
0.0
|
50.8
|
1.0
|
C17
|
G:RO81000
|
1.8
|
48.2
|
1.0
|
C15
|
G:RO81000
|
2.7
|
46.6
|
1.0
|
C19
|
G:RO81000
|
2.8
|
45.8
|
1.0
|
O
|
G:VAL17
|
3.6
|
38.0
|
1.0
|
CG2
|
G:VAL17
|
3.6
|
52.6
|
1.0
|
SD
|
G:MET177
|
3.9
|
47.9
|
1.0
|
OG1
|
G:THR31
|
3.9
|
42.9
|
1.0
|
CA
|
G:VAL17
|
4.0
|
40.7
|
1.0
|
CE
|
G:MET177
|
4.0
|
43.3
|
1.0
|
CD1
|
G:LEU34
|
4.0
|
32.5
|
1.0
|
C14
|
G:RO81000
|
4.0
|
40.5
|
1.0
|
C18
|
G:RO81000
|
4.1
|
45.1
|
1.0
|
CB
|
G:GLU20
|
4.1
|
53.0
|
1.0
|
CB
|
G:VAL17
|
4.1
|
42.7
|
1.0
|
CG1
|
G:VAL17
|
4.2
|
47.6
|
1.0
|
C
|
G:VAL17
|
4.2
|
41.3
|
1.0
|
N
|
G:GLY21
|
4.4
|
37.8
|
1.0
|
CD2
|
G:LEU30
|
4.5
|
40.8
|
1.0
|
C16
|
G:RO81000
|
4.5
|
42.5
|
1.0
|
CA
|
G:GLY21
|
4.8
|
40.0
|
1.0
|
C
|
G:GLU20
|
4.8
|
44.7
|
1.0
|
CG
|
G:LEU30
|
4.8
|
41.6
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 2y5l
Go back to
Chlorine Binding Sites List in 2y5l
Chlorine binding site 8 out
of 8 in the Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose 1,6-Bisphosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Cl1000
b:61.2
occ:1.00
|
CL
|
H:RO81000
|
0.0
|
61.2
|
1.0
|
C17
|
H:RO81000
|
1.8
|
54.8
|
1.0
|
C15
|
H:RO81000
|
2.7
|
55.8
|
1.0
|
C19
|
H:RO81000
|
2.8
|
60.3
|
1.0
|
CG1
|
H:VAL17
|
3.4
|
48.1
|
1.0
|
O
|
H:VAL17
|
3.6
|
45.1
|
1.0
|
SD
|
H:MET177
|
3.8
|
48.8
|
1.0
|
CD2
|
H:LEU30
|
4.0
|
41.3
|
1.0
|
CA
|
H:VAL17
|
4.0
|
47.3
|
1.0
|
C14
|
H:RO81000
|
4.0
|
56.3
|
1.0
|
CB
|
H:VAL17
|
4.1
|
43.4
|
1.0
|
C18
|
H:RO81000
|
4.1
|
54.9
|
1.0
|
CD1
|
H:LEU34
|
4.1
|
43.4
|
1.0
|
OG1
|
H:THR31
|
4.1
|
51.7
|
1.0
|
CG2
|
H:VAL17
|
4.2
|
42.4
|
1.0
|
C
|
H:VAL17
|
4.2
|
47.8
|
1.0
|
CE
|
H:MET177
|
4.3
|
44.9
|
1.0
|
CB
|
H:GLU20
|
4.3
|
55.5
|
1.0
|
CG
|
H:LEU30
|
4.4
|
45.0
|
1.0
|
C16
|
H:RO81000
|
4.6
|
54.4
|
1.0
|
N
|
H:GLY21
|
4.6
|
58.2
|
1.0
|
CB
|
H:LEU30
|
4.9
|
43.7
|
1.0
|
CA
|
H:GLY21
|
5.0
|
55.7
|
1.0
|
|
Reference:
P.Hebeisen,
W.Haap,
B.Kuhn,
P.Mohr,
H.P.Wessel,
U.Zutter,
S.Kirchner,
A.Ruf,
J.Benz,
C.Joseph,
R.Alvarez-Sanchez,
M.Gubler,
B.Schott,
A.Benardeau,
E.Tozzo,
E.Kitas.
Orally Active Aminopyridines As Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett. V. 21 3237 2011.
ISSN: ISSN 0960-894X
PubMed: 21550236
DOI: 10.1016/J.BMCL.2011.04.044
Page generated: Sat Jul 20 14:47:57 2024
|