Chlorine in PDB 3dp0: Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
Protein crystallography data
The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M, PDB code: 3dp0
was solved by
L.Zhang,
L.He,
X.Liu,
H.Liu,
X.Shen,
H.Jiang,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
15.00 /
2.50
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
74.070,
100.550,
186.487,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.1 /
23.7
|
Other elements in 3dp0:
The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
(pdb code 3dp0). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M, PDB code: 3dp0:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 3dp0
Go back to
Chlorine Binding Sites List in 3dp0
Chlorine binding site 1 out
of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl160
b:37.3
occ:1.00
|
N
|
A:GLY67
|
3.1
|
18.4
|
1.0
|
O
|
B:HOH172
|
3.1
|
15.5
|
1.0
|
O
|
B:HOH224
|
3.3
|
23.5
|
1.0
|
NE2
|
A:HIS58
|
3.6
|
19.7
|
1.0
|
O
|
B:HOH182
|
3.7
|
25.0
|
1.0
|
CE1
|
A:HIS58
|
3.7
|
20.4
|
1.0
|
CA
|
A:PRO66
|
3.9
|
18.8
|
1.0
|
CA
|
A:GLY67
|
3.9
|
18.3
|
1.0
|
O
|
B:HOH202
|
3.9
|
26.1
|
1.0
|
C
|
A:PRO66
|
3.9
|
19.7
|
1.0
|
O
|
B:HOH226
|
4.2
|
31.1
|
1.0
|
O
|
B:HOH217
|
4.2
|
28.4
|
1.0
|
O
|
A:PHE65
|
4.5
|
21.2
|
1.0
|
CAL
|
B:2BC162
|
4.5
|
40.6
|
1.0
|
CAI
|
B:2BC162
|
4.6
|
39.6
|
1.0
|
N
|
A:PRO66
|
4.8
|
18.1
|
1.0
|
CB
|
A:PRO66
|
4.8
|
18.2
|
1.0
|
O
|
A:HOH164
|
4.9
|
10.2
|
1.0
|
CD2
|
A:HIS58
|
4.9
|
19.3
|
1.0
|
ND1
|
A:HIS58
|
5.0
|
20.1
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 3dp0
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Chlorine Binding Sites List in 3dp0
Chlorine binding site 2 out
of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl160
b:50.6
occ:1.00
|
O
|
A:HOH169
|
2.9
|
17.9
|
1.0
|
O
|
A:HOH175
|
3.0
|
30.5
|
1.0
|
N
|
B:GLY67
|
3.0
|
15.8
|
1.0
|
CE1
|
B:HIS58
|
3.8
|
16.9
|
1.0
|
CA
|
B:GLY67
|
3.8
|
14.8
|
1.0
|
O
|
B:HOH201
|
3.9
|
19.3
|
1.0
|
C
|
B:PRO66
|
3.9
|
16.2
|
1.0
|
CA
|
B:PRO66
|
3.9
|
15.0
|
1.0
|
NE2
|
B:HIS58
|
4.0
|
17.9
|
1.0
|
O
|
A:HOH163
|
4.1
|
10.2
|
1.0
|
O
|
B:PHE65
|
4.3
|
17.6
|
1.0
|
CD1
|
A:PHE101
|
4.5
|
58.1
|
1.0
|
CG2
|
B:ILE64
|
4.8
|
19.0
|
1.0
|
N
|
B:PRO66
|
4.9
|
15.8
|
1.0
|
CB
|
B:PRO66
|
4.9
|
14.2
|
1.0
|
C
|
B:PHE65
|
5.0
|
16.6
|
1.0
|
|
Chlorine binding site 3 out
of 6 in 3dp0
Go back to
Chlorine Binding Sites List in 3dp0
Chlorine binding site 3 out
of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl160
b:35.8
occ:1.00
|
O
|
D:HOH197
|
3.1
|
25.3
|
1.0
|
N
|
C:GLY67
|
3.2
|
21.8
|
1.0
|
O
|
D:HOH161
|
3.3
|
18.5
|
1.0
|
CB
|
D:PHE101
|
3.8
|
35.5
|
1.0
|
CA
|
C:GLY67
|
3.9
|
18.5
|
1.0
|
CE1
|
C:HIS58
|
3.9
|
18.6
|
1.0
|
O
|
C:HOH202
|
4.0
|
20.4
|
1.0
|
NE2
|
C:HIS58
|
4.1
|
20.0
|
1.0
|
N
|
D:PHE101
|
4.2
|
39.8
|
1.0
|
C
|
C:PRO66
|
4.2
|
20.8
|
1.0
|
O
|
C:HOH168
|
4.2
|
18.1
|
1.0
|
CD2
|
D:PHE101
|
4.2
|
37.0
|
1.0
|
CA
|
C:PRO66
|
4.2
|
21.1
|
1.0
|
O
|
C:PHE65
|
4.5
|
22.6
|
1.0
|
CG
|
D:PHE101
|
4.5
|
36.1
|
1.0
|
CA
|
D:PHE101
|
4.7
|
36.0
|
1.0
|
O
|
C:HOH163
|
5.0
|
9.0
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 3dp0
Go back to
Chlorine Binding Sites List in 3dp0
Chlorine binding site 4 out
of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl160
b:41.8
occ:1.00
|
N
|
D:GLY67
|
2.9
|
16.9
|
1.0
|
O
|
D:HOH168
|
3.0
|
20.8
|
1.0
|
CE1
|
D:HIS58
|
3.7
|
20.5
|
1.0
|
CA
|
D:GLY67
|
3.7
|
15.7
|
1.0
|
NE2
|
D:HIS58
|
3.8
|
18.9
|
1.0
|
CA
|
D:PRO66
|
3.9
|
17.7
|
1.0
|
C
|
D:PRO66
|
3.9
|
17.3
|
1.0
|
O
|
C:HOH167
|
4.2
|
21.0
|
1.0
|
O
|
D:PHE65
|
4.5
|
19.6
|
1.0
|
CB
|
D:PRO66
|
4.8
|
17.2
|
1.0
|
N
|
D:PRO66
|
4.9
|
17.7
|
1.0
|
C
|
D:GLY67
|
4.9
|
16.4
|
1.0
|
N
|
D:VAL68
|
4.9
|
16.1
|
1.0
|
ND1
|
D:HIS58
|
5.0
|
21.1
|
1.0
|
|
Chlorine binding site 5 out
of 6 in 3dp0
Go back to
Chlorine Binding Sites List in 3dp0
Chlorine binding site 5 out
of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl160
b:45.1
occ:1.00
|
O
|
F:HOH195
|
3.1
|
27.1
|
1.0
|
N
|
E:GLY67
|
3.4
|
18.9
|
1.0
|
CE1
|
E:HIS58
|
3.7
|
19.4
|
1.0
|
N
|
F:PHE101
|
3.8
|
29.0
|
1.0
|
CB
|
F:PHE101
|
3.9
|
27.8
|
1.0
|
O
|
F:HOH162
|
3.9
|
11.3
|
1.0
|
NE2
|
E:HIS58
|
3.9
|
20.0
|
1.0
|
O
|
E:HOH266
|
4.1
|
23.1
|
1.0
|
CA
|
E:GLY67
|
4.1
|
17.1
|
1.0
|
O
|
F:HOH164
|
4.2
|
18.1
|
1.0
|
C
|
E:PRO66
|
4.3
|
20.2
|
1.0
|
CA
|
E:PRO66
|
4.3
|
19.3
|
1.0
|
CA
|
F:PHE101
|
4.5
|
28.9
|
1.0
|
O
|
E:PHE65
|
4.5
|
21.9
|
1.0
|
O
|
F:VAL99
|
4.5
|
32.5
|
1.0
|
CG2
|
E:ILE64
|
4.6
|
20.2
|
1.0
|
CA
|
F:TYR100
|
4.6
|
31.2
|
1.0
|
O
|
E:HOH232
|
4.6
|
14.5
|
1.0
|
CD1
|
F:PHE101
|
4.6
|
26.5
|
1.0
|
C
|
F:TYR100
|
4.7
|
30.1
|
1.0
|
CG
|
F:PHE101
|
4.8
|
26.9
|
1.0
|
CD2
|
F:TYR100
|
5.0
|
35.2
|
1.0
|
ND1
|
E:HIS58
|
5.0
|
20.1
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 3dp0
Go back to
Chlorine Binding Sites List in 3dp0
Chlorine binding site 6 out
of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3M within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl160
b:38.5
occ:1.00
|
O
|
E:HOH254
|
3.1
|
31.0
|
1.0
|
N
|
F:GLY67
|
3.2
|
18.3
|
1.0
|
O
|
E:HOH235
|
3.4
|
20.4
|
1.0
|
CE1
|
F:HIS58
|
3.8
|
24.0
|
1.0
|
O
|
E:HOH243
|
3.9
|
30.2
|
1.0
|
NE2
|
F:HIS58
|
3.9
|
24.2
|
1.0
|
CA
|
F:GLY67
|
3.9
|
16.9
|
1.0
|
CB
|
E:PHE101
|
4.0
|
24.9
|
1.0
|
N
|
E:PHE101
|
4.0
|
28.2
|
1.0
|
CA
|
F:PRO66
|
4.1
|
18.2
|
1.0
|
C
|
F:PRO66
|
4.1
|
17.6
|
1.0
|
O
|
F:HOH197
|
4.2
|
23.2
|
1.0
|
CD2
|
E:PHE101
|
4.3
|
24.7
|
1.0
|
O
|
F:PHE65
|
4.6
|
22.0
|
1.0
|
CG
|
E:PHE101
|
4.7
|
25.5
|
1.0
|
CA
|
E:PHE101
|
4.7
|
25.0
|
1.0
|
O
|
E:VAL99
|
4.7
|
33.5
|
1.0
|
CA
|
E:TYR100
|
4.8
|
29.8
|
1.0
|
C
|
E:TYR100
|
4.9
|
28.6
|
1.0
|
O
|
F:HOH172
|
5.0
|
22.2
|
1.0
|
CG2
|
F:ILE64
|
5.0
|
19.6
|
1.0
|
|
Reference:
L.He,
L.Zhang,
X.Liu,
X.Li,
M.Zheng,
H.Li,
K.Yu,
K.Chen,
X.Shen,
H.Jiang,
H.Liu.
Discovering Potent Inhibitors Against the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) of Helicobacter Pylori: Structure-Based Design, Synthesis, Bioassay, and Crystal Structure Determination. J.Med.Chem. V. 52 2465 2009.
ISSN: ISSN 0022-2623
PubMed: 19309082
DOI: 10.1021/JM8015602
Page generated: Sat Jul 20 18:26:50 2024
|