Chlorine in PDB 3n9r: Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Enzymatic activity of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
All present enzymatic activity of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor:
4.1.2.13;
Protein crystallography data
The structure of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor, PDB code: 3n9r
was solved by
M.Coincon,
S.Sygusch,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
41.53 /
1.80
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
51.400,
104.400,
111.900,
98.50,
90.00,
90.00
|
R / Rfree (%)
|
15.8 /
20.3
|
Other elements in 3n9r:
The structure of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
(pdb code 3n9r). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor, PDB code: 3n9r:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 1 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl310
b:13.9
occ:1.00
|
HG
|
A:SER106
|
2.2
|
23.3
|
1.0
|
O
|
A:HOH328
|
2.4
|
21.7
|
1.0
|
OD2
|
A:ASP104
|
2.4
|
18.7
|
1.0
|
OE1
|
A:GLU134
|
2.4
|
19.2
|
1.0
|
O
|
A:HOH657
|
2.5
|
35.2
|
1.0
|
O
|
A:HOH1126
|
2.5
|
30.1
|
1.0
|
OG
|
A:SER106
|
2.5
|
19.5
|
1.0
|
OD1
|
A:ASP104
|
2.5
|
12.8
|
1.0
|
O
|
A:HOH932
|
2.6
|
29.8
|
1.0
|
CG
|
A:ASP104
|
2.8
|
14.4
|
1.0
|
CD
|
A:GLU134
|
3.5
|
24.7
|
1.0
|
HB3
|
A:SER106
|
3.5
|
21.4
|
1.0
|
CB
|
A:SER106
|
3.6
|
17.9
|
1.0
|
O
|
A:HOH483
|
3.6
|
29.2
|
1.0
|
H
|
A:SER106
|
3.7
|
17.8
|
1.0
|
OE2
|
A:GLU134
|
4.0
|
29.5
|
1.0
|
HE1
|
A:HIS83
|
4.0
|
16.5
|
1.0
|
HD1
|
A:HIS83
|
4.0
|
17.4
|
1.0
|
HD1
|
A:HIS107
|
4.1
|
38.5
|
1.0
|
HB2
|
A:SER106
|
4.2
|
21.4
|
1.0
|
O
|
P:HOH1749
|
4.2
|
41.0
|
1.0
|
CB
|
A:ASP104
|
4.3
|
13.4
|
1.0
|
O
|
A:HOH824
|
4.4
|
25.6
|
1.0
|
O
|
A:HOH1378
|
4.4
|
32.9
|
1.0
|
HB3
|
A:GLU134
|
4.4
|
17.2
|
1.0
|
N
|
A:SER106
|
4.4
|
14.8
|
1.0
|
O
|
A:HOH430
|
4.5
|
30.1
|
1.0
|
CA
|
A:SER106
|
4.6
|
12.5
|
1.0
|
ND1
|
A:HIS83
|
4.6
|
14.5
|
1.0
|
CE1
|
A:HIS83
|
4.6
|
13.8
|
1.0
|
CG
|
A:GLU134
|
4.6
|
14.8
|
1.0
|
O
|
P:HOH504
|
4.6
|
27.5
|
1.0
|
HB2
|
A:ASP104
|
4.6
|
16.1
|
1.0
|
HB3
|
A:ASP104
|
4.7
|
16.1
|
1.0
|
HG2
|
A:GLU134
|
4.7
|
17.7
|
1.0
|
H
|
A:HIS107
|
4.8
|
20.2
|
1.0
|
O
|
P:HOH2044
|
4.9
|
38.1
|
1.0
|
O
|
A:HOH1284
|
4.9
|
36.6
|
1.0
|
ND1
|
A:HIS107
|
4.9
|
32.1
|
1.0
|
HE1
|
A:MET102
|
4.9
|
17.7
|
1.0
|
CB
|
A:GLU134
|
5.0
|
14.3
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 2 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl310
b:14.6
occ:1.00
|
HG
|
B:SER106
|
2.2
|
23.9
|
1.0
|
OD2
|
B:ASP104
|
2.4
|
18.8
|
1.0
|
OE1
|
B:GLU134
|
2.4
|
21.8
|
1.0
|
O
|
B:HOH336
|
2.5
|
23.3
|
1.0
|
OD1
|
B:ASP104
|
2.5
|
14.7
|
1.0
|
O
|
B:HOH814
|
2.5
|
34.5
|
1.0
|
OG
|
B:SER106
|
2.5
|
19.9
|
1.0
|
O
|
B:HOH1010
|
2.5
|
34.6
|
1.0
|
O
|
B:HOH971
|
2.6
|
30.6
|
1.0
|
CG
|
B:ASP104
|
2.8
|
17.1
|
1.0
|
CD
|
B:GLU134
|
3.4
|
27.2
|
1.0
|
HB3
|
B:SER106
|
3.5
|
20.3
|
1.0
|
O
|
B:HOH801
|
3.5
|
27.1
|
1.0
|
CB
|
B:SER106
|
3.6
|
16.9
|
1.0
|
H
|
B:SER106
|
3.7
|
14.6
|
1.0
|
OE2
|
B:GLU134
|
3.8
|
37.3
|
1.0
|
HE1
|
B:HIS83
|
4.0
|
19.2
|
1.0
|
HD1
|
B:HIS83
|
4.1
|
18.8
|
1.0
|
HD1
|
B:HIS107
|
4.1
|
38.6
|
1.0
|
HB2
|
B:SER106
|
4.2
|
20.3
|
1.0
|
O
|
K:HOH1637
|
4.2
|
43.2
|
1.0
|
CB
|
B:ASP104
|
4.3
|
13.8
|
1.0
|
HB3
|
B:GLU134
|
4.4
|
16.6
|
1.0
|
O
|
B:HOH1521
|
4.4
|
31.2
|
1.0
|
O
|
B:HOH676
|
4.4
|
24.1
|
1.0
|
N
|
B:SER106
|
4.4
|
12.2
|
1.0
|
O
|
B:HOH601
|
4.6
|
28.8
|
1.0
|
CG
|
B:GLU134
|
4.6
|
19.1
|
1.0
|
O
|
K:HOH613
|
4.6
|
25.7
|
1.0
|
CA
|
B:SER106
|
4.6
|
13.4
|
1.0
|
CE1
|
B:HIS83
|
4.6
|
16.0
|
1.0
|
ND1
|
B:HIS83
|
4.6
|
15.7
|
1.0
|
HB2
|
B:ASP104
|
4.6
|
16.5
|
1.0
|
HB3
|
B:ASP104
|
4.7
|
16.5
|
1.0
|
HG2
|
B:GLU134
|
4.7
|
22.8
|
1.0
|
H
|
B:HIS107
|
4.7
|
24.9
|
1.0
|
HE1
|
B:MET102
|
4.8
|
23.3
|
1.0
|
O
|
B:HOH795
|
4.8
|
40.9
|
1.0
|
CB
|
B:GLU134
|
4.9
|
13.8
|
1.0
|
HE2
|
B:MET102
|
5.0
|
23.3
|
1.0
|
ND1
|
B:HIS107
|
5.0
|
32.2
|
1.0
|
HB2
|
B:GLU134
|
5.0
|
16.6
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 3 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:Cl310
b:13.8
occ:1.00
|
HG
|
K:SER106
|
2.1
|
22.1
|
1.0
|
OE1
|
K:GLU134
|
2.4
|
22.0
|
1.0
|
O
|
K:HOH330
|
2.4
|
25.0
|
1.0
|
OD2
|
K:ASP104
|
2.4
|
17.7
|
1.0
|
OG
|
K:SER106
|
2.5
|
18.4
|
1.0
|
O
|
K:HOH1565
|
2.5
|
33.3
|
1.0
|
OD1
|
K:ASP104
|
2.5
|
13.1
|
1.0
|
O
|
K:HOH589
|
2.6
|
28.8
|
1.0
|
O
|
K:HOH1424
|
2.6
|
36.6
|
1.0
|
CG
|
K:ASP104
|
2.8
|
16.5
|
1.0
|
CD
|
K:GLU134
|
3.4
|
29.5
|
1.0
|
O
|
K:HOH1005
|
3.4
|
30.9
|
1.0
|
HB3
|
K:SER106
|
3.5
|
20.4
|
1.0
|
CB
|
K:SER106
|
3.6
|
17.0
|
1.0
|
H
|
K:SER106
|
3.7
|
13.8
|
1.0
|
OE2
|
K:GLU134
|
3.9
|
34.3
|
1.0
|
HE1
|
K:HIS83
|
4.0
|
19.9
|
1.0
|
HD1
|
K:HIS83
|
4.1
|
18.1
|
1.0
|
HB2
|
K:SER106
|
4.2
|
20.4
|
1.0
|
O
|
K:HOH875
|
4.3
|
21.9
|
1.0
|
CB
|
K:ASP104
|
4.3
|
15.5
|
1.0
|
O
|
K:HOH1680
|
4.3
|
36.9
|
1.0
|
HB3
|
K:GLU134
|
4.4
|
18.1
|
1.0
|
N
|
K:SER106
|
4.4
|
11.5
|
1.0
|
CG
|
K:GLU134
|
4.5
|
21.4
|
1.0
|
CA
|
K:SER106
|
4.6
|
11.1
|
1.0
|
CE1
|
K:HIS83
|
4.6
|
16.6
|
1.0
|
O
|
K:HOH928
|
4.6
|
30.7
|
1.0
|
HG2
|
K:GLU134
|
4.6
|
25.6
|
1.0
|
ND1
|
K:HIS83
|
4.6
|
15.1
|
1.0
|
HB2
|
K:ASP104
|
4.6
|
18.6
|
1.0
|
O
|
K:HOH1342
|
4.6
|
25.5
|
1.0
|
HB3
|
K:ASP104
|
4.7
|
18.6
|
1.0
|
H
|
K:HIS107
|
4.7
|
22.9
|
1.0
|
HE1
|
K:MET102
|
4.8
|
19.9
|
1.0
|
ND1
|
K:HIS107
|
4.9
|
29.5
|
1.0
|
CB
|
K:GLU134
|
4.9
|
15.1
|
1.0
|
O
|
K:HOH2225
|
4.9
|
42.7
|
1.0
|
HB2
|
K:GLU134
|
5.0
|
18.1
|
1.0
|
HE2
|
K:MET102
|
5.0
|
19.9
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 4 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
P:Cl310
b:13.9
occ:1.00
|
HG
|
P:SER106
|
2.2
|
20.1
|
1.0
|
O
|
P:HOH339
|
2.3
|
23.9
|
1.0
|
OD2
|
P:ASP104
|
2.4
|
15.7
|
1.0
|
OE1
|
P:GLU134
|
2.4
|
19.9
|
1.0
|
O
|
P:HOH1789
|
2.5
|
35.5
|
1.0
|
OD1
|
P:ASP104
|
2.5
|
14.3
|
1.0
|
OG
|
P:SER106
|
2.5
|
16.8
|
1.0
|
O
|
P:HOH397
|
2.5
|
32.3
|
1.0
|
O
|
P:HOH2376
|
2.8
|
27.1
|
1.0
|
CG
|
P:ASP104
|
2.8
|
13.3
|
1.0
|
O
|
P:HOH541
|
3.4
|
27.3
|
1.0
|
CD
|
P:GLU134
|
3.5
|
25.4
|
1.0
|
HB3
|
P:SER106
|
3.5
|
16.4
|
1.0
|
CB
|
P:SER106
|
3.6
|
13.7
|
1.0
|
H
|
P:SER106
|
3.8
|
18.6
|
1.0
|
HE1
|
P:HIS83
|
4.0
|
17.2
|
1.0
|
OE2
|
P:GLU134
|
4.0
|
36.1
|
1.0
|
HD1
|
P:HIS83
|
4.1
|
16.9
|
1.0
|
HB2
|
P:SER106
|
4.2
|
16.4
|
1.0
|
CB
|
P:ASP104
|
4.3
|
15.2
|
1.0
|
O
|
P:HOH891
|
4.3
|
24.8
|
1.0
|
O
|
P:HOH1606
|
4.4
|
31.1
|
1.0
|
HB3
|
P:GLU134
|
4.4
|
15.0
|
1.0
|
N
|
P:SER106
|
4.5
|
15.5
|
1.0
|
O
|
P:HOH834
|
4.5
|
33.5
|
1.0
|
CE1
|
P:HIS83
|
4.6
|
14.4
|
1.0
|
ND1
|
P:HIS83
|
4.6
|
14.1
|
1.0
|
CA
|
P:SER106
|
4.6
|
10.0
|
1.0
|
CG
|
P:GLU134
|
4.6
|
15.2
|
1.0
|
H
|
P:HIS107
|
4.6
|
18.9
|
1.0
|
HB2
|
P:ASP104
|
4.7
|
18.2
|
1.0
|
HB3
|
P:ASP104
|
4.7
|
18.2
|
1.0
|
HG2
|
P:GLU134
|
4.8
|
18.2
|
1.0
|
ND1
|
P:HIS107
|
4.9
|
31.2
|
1.0
|
CB
|
P:GLU134
|
5.0
|
12.5
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 5 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
U:Cl310
b:39.3
occ:1.00
|
HG
|
U:SER106
|
2.3
|
37.7
|
1.0
|
OE1
|
U:GLU134
|
2.4
|
53.6
|
1.0
|
O
|
U:HOH826
|
2.6
|
45.7
|
1.0
|
OG
|
U:SER106
|
2.7
|
31.5
|
1.0
|
O
|
U:HOH355
|
2.7
|
44.9
|
1.0
|
OD2
|
U:ASP104
|
2.7
|
36.9
|
1.0
|
OD1
|
U:ASP104
|
2.7
|
34.0
|
1.0
|
CG
|
U:ASP104
|
3.1
|
37.8
|
1.0
|
CD
|
U:GLU134
|
3.3
|
50.4
|
1.0
|
OE2
|
U:GLU134
|
3.8
|
49.8
|
1.0
|
CB
|
U:SER106
|
3.9
|
41.0
|
1.0
|
HB3
|
U:SER106
|
3.9
|
49.2
|
1.0
|
HD12
|
U:LEU138
|
4.0
|
82.7
|
1.0
|
HD1
|
U:HIS83
|
4.0
|
38.5
|
1.0
|
HE1
|
U:HIS83
|
4.1
|
41.0
|
1.0
|
HB2
|
U:LEU138
|
4.2
|
90.3
|
1.0
|
H
|
U:SER106
|
4.2
|
56.6
|
1.0
|
O
|
U:HOH358
|
4.4
|
53.7
|
1.0
|
HB3
|
U:GLU134
|
4.4
|
41.6
|
1.0
|
HB2
|
U:SER106
|
4.4
|
49.2
|
1.0
|
CG
|
U:GLU134
|
4.5
|
43.5
|
1.0
|
HG2
|
U:GLU134
|
4.6
|
52.2
|
1.0
|
CB
|
U:ASP104
|
4.6
|
34.6
|
1.0
|
ND1
|
U:HIS83
|
4.6
|
32.1
|
1.0
|
CE1
|
U:HIS83
|
4.6
|
34.2
|
1.0
|
HB2
|
U:ASP104
|
4.8
|
41.5
|
1.0
|
H
|
U:HIS107
|
4.9
|
52.1
|
1.0
|
H
|
U:LEU138
|
4.9
|
96.1
|
1.0
|
CB
|
U:GLU134
|
4.9
|
34.7
|
1.0
|
N
|
U:SER106
|
4.9
|
47.2
|
1.0
|
CA
|
U:SER106
|
4.9
|
48.2
|
1.0
|
CD1
|
U:LEU138
|
5.0
|
68.9
|
1.0
|
HE1
|
U:MET102
|
5.0
|
38.2
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 6 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
Z:Cl310
b:27.2
occ:1.00
|
HG
|
Z:SER106
|
2.2
|
32.4
|
1.0
|
OD2
|
Z:ASP104
|
2.4
|
22.6
|
1.0
|
O
|
Z:HOH324
|
2.4
|
37.7
|
1.0
|
OE1
|
Z:GLU134
|
2.5
|
41.2
|
1.0
|
O
|
Z:HOH1875
|
2.5
|
42.6
|
1.0
|
OD1
|
Z:ASP104
|
2.5
|
25.3
|
1.0
|
OG
|
Z:SER106
|
2.5
|
27.0
|
1.0
|
O
|
Z:HOH1520
|
2.5
|
46.5
|
1.0
|
CG
|
Z:ASP104
|
2.8
|
28.7
|
1.0
|
HB3
|
Z:SER106
|
3.5
|
33.0
|
1.0
|
CB
|
Z:SER106
|
3.6
|
27.5
|
1.0
|
CD
|
Z:GLU134
|
3.6
|
42.0
|
1.0
|
H
|
Z:SER106
|
3.7
|
29.6
|
1.0
|
HD1
|
Z:HIS83
|
4.0
|
27.8
|
1.0
|
HE1
|
Z:HIS83
|
4.1
|
28.3
|
1.0
|
O
|
Z:HOH2490
|
4.1
|
61.8
|
1.0
|
HB2
|
Z:SER106
|
4.3
|
33.0
|
1.0
|
CB
|
Z:ASP104
|
4.3
|
25.7
|
1.0
|
H
|
Z:HIS107
|
4.3
|
43.2
|
1.0
|
OE2
|
Z:GLU134
|
4.3
|
42.8
|
1.0
|
O
|
Z:HOH755
|
4.4
|
48.5
|
1.0
|
HB3
|
Z:GLU134
|
4.4
|
33.3
|
1.0
|
N
|
Z:SER106
|
4.4
|
24.7
|
1.0
|
HG2
|
Z:GLU134
|
4.5
|
34.4
|
1.0
|
O
|
Z:HOH1127
|
4.5
|
48.2
|
1.0
|
CA
|
Z:SER106
|
4.6
|
27.8
|
1.0
|
O
|
Z:HOH2147
|
4.6
|
46.7
|
1.0
|
CG
|
Z:GLU134
|
4.6
|
28.7
|
1.0
|
ND1
|
Z:HIS83
|
4.6
|
23.2
|
1.0
|
CE1
|
Z:HIS83
|
4.6
|
23.6
|
1.0
|
HB2
|
Z:ASP104
|
4.7
|
30.8
|
1.0
|
HB3
|
Z:ASP104
|
4.7
|
30.8
|
1.0
|
N
|
Z:HIS107
|
4.8
|
36.1
|
1.0
|
O
|
Z:HOH2248
|
4.9
|
39.6
|
1.0
|
HE1
|
Z:MET102
|
4.9
|
32.1
|
1.0
|
ND1
|
Z:HIS107
|
4.9
|
37.7
|
1.0
|
HA
|
Z:ASP104
|
5.0
|
22.5
|
1.0
|
CB
|
Z:GLU134
|
5.0
|
27.8
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 7 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
e:Cl310
b:39.9
occ:1.00
|
HG
|
e:SER106
|
2.3
|
41.3
|
1.0
|
OD2
|
e:ASP104
|
2.6
|
39.6
|
1.0
|
OD1
|
e:ASP104
|
2.6
|
34.6
|
1.0
|
OG
|
e:SER106
|
2.6
|
34.4
|
1.0
|
OE1
|
e:GLU134
|
2.6
|
54.4
|
1.0
|
O
|
e:HOH464
|
2.6
|
45.9
|
1.0
|
CG
|
e:ASP104
|
2.9
|
37.4
|
1.0
|
O
|
e:HOH1697
|
3.2
|
50.7
|
1.0
|
O
|
e:HOH364
|
3.2
|
49.5
|
1.0
|
CD
|
e:GLU134
|
3.3
|
52.9
|
1.0
|
OE2
|
e:GLU134
|
3.5
|
56.2
|
1.0
|
CB
|
e:SER106
|
3.9
|
43.6
|
1.0
|
HB3
|
e:SER106
|
3.9
|
52.3
|
1.0
|
HD1
|
e:HIS83
|
4.0
|
37.5
|
1.0
|
H
|
e:SER106
|
4.0
|
58.0
|
1.0
|
HE1
|
e:HIS83
|
4.1
|
38.7
|
1.0
|
HB3
|
e:GLU134
|
4.3
|
40.8
|
1.0
|
HB2
|
e:SER106
|
4.4
|
52.3
|
1.0
|
CB
|
e:ASP104
|
4.4
|
37.9
|
1.0
|
CG
|
e:GLU134
|
4.4
|
40.7
|
1.0
|
O
|
e:HOH1670
|
4.5
|
48.9
|
1.0
|
HG2
|
e:GLU134
|
4.5
|
48.8
|
1.0
|
ND1
|
e:HIS83
|
4.6
|
31.3
|
1.0
|
CE1
|
e:HIS83
|
4.7
|
32.3
|
1.0
|
N
|
e:SER106
|
4.7
|
48.4
|
1.0
|
HB2
|
e:ASP104
|
4.7
|
45.4
|
1.0
|
H
|
e:HIS107
|
4.8
|
56.5
|
1.0
|
CA
|
e:SER106
|
4.8
|
49.7
|
1.0
|
CB
|
e:GLU134
|
4.8
|
34.0
|
1.0
|
HB2
|
e:LEU138
|
4.9
|
69.2
|
1.0
|
HE1
|
e:MET102
|
4.9
|
35.7
|
1.0
|
HB3
|
e:ASP104
|
4.9
|
45.4
|
1.0
|
HB2
|
e:GLU134
|
5.0
|
40.8
|
1.0
|
O
|
e:GLY136
|
5.0
|
57.0
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 3n9r
Go back to
Chlorine Binding Sites List in 3n9r
Chlorine binding site 8 out
of 8 in the Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Class II Fructose-1,6-Bisphosphate Aldolase From Helicobacter Pylori in Complex with N-(4-Hydroxybutyl)-Phosphoglycolohydroxamic Acid, A Competitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
j:Cl310
b:27.6
occ:1.00
|
HG
|
j:SER106
|
2.2
|
33.4
|
1.0
|
O
|
j:HOH1427
|
2.4
|
33.9
|
1.0
|
OD2
|
j:ASP104
|
2.4
|
22.2
|
1.0
|
OG
|
j:SER106
|
2.5
|
27.8
|
1.0
|
O
|
j:HOH943
|
2.5
|
42.1
|
1.0
|
OD1
|
j:ASP104
|
2.5
|
24.4
|
1.0
|
OE1
|
j:GLU134
|
2.6
|
40.1
|
1.0
|
CG
|
j:ASP104
|
2.8
|
26.3
|
1.0
|
CD
|
j:GLU134
|
3.5
|
45.0
|
1.0
|
O
|
j:HOH1220
|
3.5
|
51.3
|
1.0
|
HB3
|
j:SER106
|
3.6
|
36.2
|
1.0
|
CB
|
j:SER106
|
3.6
|
30.2
|
1.0
|
H
|
j:SER106
|
3.8
|
37.1
|
1.0
|
OE2
|
j:GLU134
|
4.0
|
52.5
|
1.0
|
HE1
|
j:HIS83
|
4.0
|
29.5
|
1.0
|
HD1
|
j:HIS83
|
4.0
|
26.8
|
1.0
|
HB2
|
j:SER106
|
4.3
|
36.2
|
1.0
|
O
|
j:HOH2108
|
4.3
|
52.9
|
1.0
|
CB
|
j:ASP104
|
4.3
|
25.2
|
1.0
|
HB3
|
j:GLU134
|
4.4
|
25.6
|
1.0
|
O
|
j:HOH2416
|
4.4
|
49.6
|
1.0
|
H
|
j:HIS107
|
4.4
|
41.6
|
1.0
|
N
|
j:SER106
|
4.4
|
31.0
|
1.0
|
HG2
|
j:GLU134
|
4.5
|
33.3
|
1.0
|
CG
|
j:GLU134
|
4.5
|
27.8
|
1.0
|
CA
|
j:SER106
|
4.6
|
30.4
|
1.0
|
ND1
|
j:HIS83
|
4.6
|
22.3
|
1.0
|
CE1
|
j:HIS83
|
4.6
|
24.6
|
1.0
|
HB2
|
j:ASP104
|
4.7
|
30.2
|
1.0
|
HB3
|
j:ASP104
|
4.7
|
30.2
|
1.0
|
N
|
j:HIS107
|
4.8
|
34.7
|
1.0
|
HE1
|
j:MET102
|
4.9
|
31.5
|
1.0
|
O
|
j:HOH1483
|
4.9
|
37.1
|
1.0
|
ND1
|
j:HIS107
|
4.9
|
42.1
|
1.0
|
CB
|
j:GLU134
|
4.9
|
21.3
|
1.0
|
HA
|
j:ASP104
|
5.0
|
22.3
|
1.0
|
HB3
|
j:HIS107
|
5.0
|
36.5
|
1.0
|
|
Reference:
R.Daher,
M.Fonvielle,
P.M.Gest,
M.E.Guerin,
M.Jackson,
J.Sygusch,
M.Therisod.
Rational Design, Synthesis, and Evaluation of New Selective Inhibitors of Microbial Class II (Zinc Dependent) Fructose Bis-Phosphate Aldolases. J.Med.Chem. V. 53 7836 2010.
ISSN: ISSN 0022-2623
PubMed: 20929256
DOI: 10.1021/JM1009814
Page generated: Sun Jul 21 00:45:55 2024
|