Chlorine in PDB 4elb: Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
Enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
All present enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase:
1.5.1.3;
Protein crystallography data
The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4elb
was solved by
C.R.Bourne,
W.W.Barrow,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.94 /
2.60
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
67.874,
135.444,
168.194,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
24.3 /
30.9
|
Other elements in 4elb:
The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
(pdb code 4elb). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4elb:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 4elb
Go back to
Chlorine Binding Sites List in 4elb
Chlorine binding site 1 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl202
b:33.4
occ:1.00
|
CA
|
A:GLY98
|
3.2
|
25.0
|
1.0
|
CA
|
A:GLY44
|
3.5
|
42.8
|
1.0
|
N
|
A:ASN47
|
3.8
|
36.3
|
1.0
|
O
|
A:HOH367
|
3.8
|
28.5
|
1.0
|
O
|
A:GLY97
|
3.9
|
23.7
|
1.0
|
CG1
|
A:ILE101
|
3.9
|
20.5
|
1.0
|
CB
|
A:ASN47
|
3.9
|
34.1
|
1.0
|
C
|
A:GLY44
|
3.9
|
36.2
|
1.0
|
O
|
A:HOH315
|
4.0
|
28.9
|
1.0
|
CB
|
A:LYS46
|
4.0
|
33.1
|
1.0
|
N
|
A:GLY98
|
4.1
|
33.1
|
1.0
|
N
|
A:GLY44
|
4.1
|
38.3
|
1.0
|
N
|
A:LYS46
|
4.2
|
25.7
|
1.0
|
CE
|
A:LYS46
|
4.3
|
41.0
|
1.0
|
O
|
A:GLY44
|
4.3
|
27.5
|
1.0
|
C
|
A:GLY97
|
4.4
|
33.4
|
1.0
|
C
|
A:GLY98
|
4.4
|
28.6
|
1.0
|
CA
|
A:ASN47
|
4.4
|
35.5
|
1.0
|
N
|
A:ARG45
|
4.4
|
26.9
|
1.0
|
CA
|
A:LYS46
|
4.5
|
31.9
|
1.0
|
C
|
A:LYS46
|
4.6
|
34.5
|
1.0
|
CD1
|
A:ILE101
|
4.6
|
25.5
|
1.0
|
CG
|
A:ASN47
|
4.7
|
32.3
|
1.0
|
OD1
|
A:ASN47
|
5.0
|
38.0
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 4elb
Go back to
Chlorine Binding Sites List in 4elb
Chlorine binding site 2 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Cl203
b:87.3
occ:1.00
|
N
|
H:ASN47
|
3.0
|
57.1
|
1.0
|
O
|
H:HOH356
|
3.2
|
34.2
|
1.0
|
CA
|
H:GLY44
|
3.3
|
80.5
|
1.0
|
CB
|
H:ASN47
|
3.4
|
57.8
|
1.0
|
C
|
H:GLY44
|
3.4
|
80.0
|
1.0
|
CB
|
H:LYS46
|
3.5
|
75.0
|
1.0
|
O
|
H:HOH316
|
3.5
|
29.0
|
1.0
|
N
|
H:LYS46
|
3.6
|
75.5
|
1.0
|
O
|
H:GLY44
|
3.7
|
81.4
|
1.0
|
O
|
H:HOH315
|
3.8
|
38.2
|
1.0
|
CA
|
H:ASN47
|
3.8
|
57.3
|
1.0
|
CA
|
H:LYS46
|
3.8
|
71.9
|
1.0
|
C
|
H:LYS46
|
3.9
|
67.3
|
1.0
|
N
|
H:GLY44
|
4.0
|
82.5
|
1.0
|
N
|
H:ARG45
|
4.0
|
79.0
|
1.0
|
CA
|
H:GLY98
|
4.0
|
44.6
|
1.0
|
NZ
|
H:LYS46
|
4.0
|
83.2
|
1.0
|
CE
|
H:LYS46
|
4.0
|
83.0
|
1.0
|
O
|
H:GLY97
|
4.1
|
50.0
|
1.0
|
OD1
|
H:ASN47
|
4.3
|
54.9
|
1.0
|
CG
|
H:ASN47
|
4.4
|
60.3
|
1.0
|
C
|
H:ARG45
|
4.4
|
80.2
|
1.0
|
CG
|
H:LYS46
|
4.4
|
79.6
|
1.0
|
N
|
H:GLY98
|
4.6
|
48.5
|
1.0
|
CG1
|
H:ILE101
|
4.7
|
43.4
|
1.0
|
C
|
H:GLY97
|
4.8
|
43.5
|
1.0
|
CD
|
H:LYS46
|
4.8
|
82.5
|
1.0
|
CA
|
H:ARG45
|
4.8
|
80.8
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 4elb
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Chlorine Binding Sites List in 4elb
Chlorine binding site 3 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl202
b:27.1
occ:1.00
|
CA
|
C:GLY44
|
3.3
|
29.0
|
1.0
|
N
|
C:ASN47
|
3.6
|
38.2
|
1.0
|
CA
|
C:GLY98
|
3.6
|
23.4
|
1.0
|
C
|
C:GLY44
|
3.6
|
33.2
|
1.0
|
O
|
C:GLY97
|
3.9
|
18.9
|
1.0
|
N
|
C:LYS46
|
3.9
|
24.1
|
1.0
|
N
|
C:GLY44
|
3.9
|
31.3
|
1.0
|
CB
|
C:LYS46
|
4.0
|
16.9
|
1.0
|
O
|
C:GLY44
|
4.0
|
34.9
|
1.0
|
CB
|
C:ASN47
|
4.0
|
41.0
|
1.0
|
CG1
|
C:ILE101
|
4.1
|
16.7
|
1.0
|
N
|
C:ARG45
|
4.2
|
13.5
|
1.0
|
NZ
|
C:LYS46
|
4.3
|
48.1
|
1.0
|
CA
|
C:LYS46
|
4.3
|
31.6
|
1.0
|
ND2
|
C:ASN47
|
4.3
|
48.0
|
1.0
|
CE
|
C:LYS46
|
4.3
|
49.1
|
1.0
|
N
|
C:GLY98
|
4.4
|
21.3
|
1.0
|
CA
|
C:ASN47
|
4.4
|
39.0
|
1.0
|
C
|
C:LYS46
|
4.4
|
36.0
|
1.0
|
CG
|
C:ASN47
|
4.6
|
42.2
|
1.0
|
C
|
C:GLY97
|
4.6
|
24.5
|
1.0
|
C
|
C:GLY98
|
4.7
|
28.0
|
1.0
|
CG
|
C:LYS46
|
4.8
|
48.1
|
1.0
|
C
|
C:ARG45
|
4.8
|
25.1
|
1.0
|
CD1
|
C:ILE101
|
4.9
|
12.2
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 4elb
Go back to
Chlorine Binding Sites List in 4elb
Chlorine binding site 4 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl202
b:49.9
occ:1.00
|
CA
|
B:GLY44
|
3.2
|
33.6
|
1.0
|
N
|
B:ASN47
|
3.3
|
28.6
|
1.0
|
CB
|
B:ASN47
|
3.3
|
31.4
|
1.0
|
CA
|
B:GLY98
|
3.3
|
32.8
|
1.0
|
C
|
B:GLY44
|
3.5
|
35.3
|
1.0
|
O
|
B:GLY97
|
3.6
|
24.3
|
1.0
|
N
|
B:GLY44
|
3.6
|
28.6
|
1.0
|
O
|
B:GLY44
|
3.7
|
45.9
|
1.0
|
CA
|
B:ASN47
|
3.9
|
32.5
|
1.0
|
N
|
B:GLY98
|
3.9
|
29.7
|
1.0
|
CG1
|
B:ILE101
|
4.0
|
11.6
|
1.0
|
N
|
B:LYS46
|
4.1
|
14.6
|
1.0
|
C
|
B:GLY97
|
4.2
|
33.4
|
1.0
|
N
|
B:ARG45
|
4.2
|
29.7
|
1.0
|
CB
|
B:LYS46
|
4.2
|
34.8
|
1.0
|
C
|
B:LYS46
|
4.3
|
33.2
|
1.0
|
CA
|
B:LYS46
|
4.4
|
15.1
|
1.0
|
CG
|
B:ASN47
|
4.4
|
32.3
|
1.0
|
C
|
B:GLY98
|
4.6
|
33.5
|
1.0
|
C
|
B:ARG45
|
4.8
|
24.8
|
1.0
|
ND2
|
B:ASN47
|
4.8
|
34.8
|
1.0
|
CD1
|
B:ILE101
|
4.9
|
14.0
|
1.0
|
C
|
B:MET43
|
4.9
|
22.3
|
1.0
|
O
|
B:HOH336
|
4.9
|
39.5
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 4elb
Go back to
Chlorine Binding Sites List in 4elb
Chlorine binding site 5 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl202
b:51.2
occ:1.00
|
CA
|
G:GLY98
|
3.2
|
34.8
|
1.0
|
CA
|
G:GLY44
|
3.2
|
39.8
|
1.0
|
O
|
G:GLY97
|
3.5
|
33.5
|
1.0
|
C
|
G:GLY44
|
3.7
|
43.4
|
1.0
|
N
|
G:ASN47
|
3.8
|
59.8
|
1.0
|
CB
|
G:ASN47
|
3.8
|
71.8
|
1.0
|
N
|
G:GLY44
|
3.8
|
32.8
|
1.0
|
N
|
G:GLY98
|
4.0
|
38.8
|
1.0
|
O
|
G:HOH366
|
4.1
|
21.0
|
1.0
|
O
|
G:GLY44
|
4.1
|
44.0
|
1.0
|
C
|
G:GLY97
|
4.2
|
40.0
|
1.0
|
CG1
|
G:ILE101
|
4.2
|
23.4
|
1.0
|
N
|
G:ARG45
|
4.3
|
48.0
|
1.0
|
CB
|
G:LYS46
|
4.3
|
49.1
|
1.0
|
N
|
G:LYS46
|
4.3
|
44.2
|
1.0
|
CA
|
G:ASN47
|
4.4
|
67.0
|
1.0
|
CE
|
G:LYS46
|
4.4
|
57.7
|
1.0
|
C
|
G:GLY98
|
4.4
|
44.3
|
1.0
|
NZ
|
G:LYS46
|
4.4
|
54.2
|
1.0
|
ND2
|
G:ASN47
|
4.6
|
84.1
|
1.0
|
CG
|
G:ASN47
|
4.7
|
83.4
|
1.0
|
CA
|
G:LYS46
|
4.7
|
47.1
|
1.0
|
C
|
G:LYS46
|
4.7
|
56.8
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 4elb
Go back to
Chlorine Binding Sites List in 4elb
Chlorine binding site 6 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl202
b:58.3
occ:1.00
|
N
|
F:ASN47
|
3.4
|
45.3
|
1.0
|
CA
|
F:GLY44
|
3.4
|
46.5
|
1.0
|
CB
|
F:LYS46
|
3.6
|
45.5
|
1.0
|
CA
|
F:GLY98
|
3.7
|
24.1
|
1.0
|
CB
|
F:ASN47
|
3.7
|
57.9
|
1.0
|
C
|
F:GLY44
|
3.7
|
54.0
|
1.0
|
N
|
F:LYS46
|
4.0
|
41.3
|
1.0
|
N
|
F:GLY44
|
4.0
|
44.8
|
1.0
|
O
|
F:GLY44
|
4.0
|
50.5
|
1.0
|
O
|
F:GLY97
|
4.1
|
14.2
|
1.0
|
CA
|
F:ASN47
|
4.1
|
49.9
|
1.0
|
CA
|
F:LYS46
|
4.1
|
38.4
|
1.0
|
CE
|
F:LYS46
|
4.1
|
52.4
|
1.0
|
C
|
F:LYS46
|
4.2
|
45.4
|
1.0
|
CG1
|
F:ILE101
|
4.2
|
39.2
|
1.0
|
N
|
F:ARG45
|
4.3
|
56.1
|
1.0
|
N
|
F:GLY98
|
4.4
|
29.9
|
1.0
|
OE1
|
F:GLN100
|
4.6
|
57.7
|
1.0
|
CG
|
F:LYS46
|
4.6
|
53.5
|
1.0
|
NZ
|
F:LYS46
|
4.6
|
51.9
|
1.0
|
C
|
F:GLY97
|
4.7
|
24.7
|
1.0
|
CD
|
F:LYS46
|
4.9
|
54.6
|
1.0
|
CD1
|
F:ILE101
|
4.9
|
47.3
|
1.0
|
C
|
F:GLY98
|
4.9
|
32.9
|
1.0
|
C
|
F:ARG45
|
4.9
|
43.0
|
1.0
|
CG
|
F:ASN47
|
4.9
|
62.0
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 4elb
Go back to
Chlorine Binding Sites List in 4elb
Chlorine binding site 7 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl202
b:28.6
occ:1.00
|
O
|
D:HOH368
|
3.2
|
37.6
|
1.0
|
CA
|
D:GLY44
|
3.3
|
37.5
|
1.0
|
N
|
D:ASN47
|
3.4
|
49.0
|
1.0
|
C
|
D:GLY44
|
3.5
|
34.9
|
1.0
|
CB
|
D:LYS46
|
3.6
|
40.5
|
1.0
|
CA
|
D:GLY98
|
3.7
|
21.7
|
1.0
|
CB
|
D:ASN47
|
3.8
|
40.9
|
1.0
|
N
|
D:LYS46
|
3.8
|
37.5
|
1.0
|
O
|
D:GLY97
|
3.9
|
14.3
|
1.0
|
N
|
D:GLY44
|
3.9
|
40.9
|
1.0
|
O
|
D:GLY44
|
4.0
|
30.0
|
1.0
|
N
|
D:ARG45
|
4.0
|
39.2
|
1.0
|
CA
|
D:LYS46
|
4.1
|
43.5
|
1.0
|
CA
|
D:ASN47
|
4.2
|
45.7
|
1.0
|
C
|
D:LYS46
|
4.3
|
45.1
|
1.0
|
N
|
D:GLY98
|
4.4
|
32.5
|
1.0
|
CG1
|
D:ILE101
|
4.4
|
14.9
|
1.0
|
C
|
D:GLY97
|
4.5
|
30.5
|
1.0
|
C
|
D:ARG45
|
4.6
|
41.6
|
1.0
|
OD1
|
D:ASN47
|
4.6
|
29.4
|
1.0
|
CG
|
D:ASN47
|
4.6
|
38.8
|
1.0
|
CG
|
D:LYS46
|
4.8
|
52.0
|
1.0
|
CA
|
D:ARG45
|
4.9
|
42.7
|
1.0
|
C
|
D:GLY98
|
5.0
|
26.5
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 4elb
Go back to
Chlorine Binding Sites List in 4elb
Chlorine binding site 8 out
of 8 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl202
b:35.7
occ:1.00
|
N
|
E:ASN47
|
3.3
|
54.9
|
1.0
|
CB
|
E:LYS46
|
3.4
|
50.9
|
1.0
|
CA
|
E:GLY44
|
3.4
|
44.5
|
1.0
|
CA
|
E:GLY98
|
3.6
|
27.0
|
1.0
|
C
|
E:GLY44
|
3.6
|
46.0
|
1.0
|
N
|
E:LYS46
|
3.7
|
25.9
|
1.0
|
O
|
E:GLY44
|
3.8
|
37.8
|
1.0
|
CA
|
E:LYS46
|
3.9
|
46.0
|
1.0
|
CB
|
E:ASN47
|
3.9
|
39.2
|
1.0
|
CE
|
E:LYS46
|
4.0
|
50.2
|
1.0
|
N
|
E:GLY44
|
4.0
|
42.3
|
1.0
|
C
|
E:LYS46
|
4.0
|
59.8
|
1.0
|
O
|
E:GLY97
|
4.1
|
22.0
|
1.0
|
CA
|
E:ASN47
|
4.2
|
45.9
|
1.0
|
N
|
E:ARG45
|
4.2
|
47.4
|
1.0
|
N
|
E:GLY98
|
4.3
|
24.6
|
1.0
|
CG
|
E:LYS46
|
4.4
|
52.3
|
1.0
|
CG1
|
E:ILE101
|
4.5
|
4.7
|
1.0
|
CD
|
E:LYS46
|
4.5
|
54.4
|
1.0
|
C
|
E:ARG45
|
4.6
|
32.6
|
1.0
|
NZ
|
E:LYS46
|
4.6
|
45.2
|
1.0
|
C
|
E:GLY97
|
4.6
|
26.1
|
1.0
|
OD1
|
E:ASN47
|
4.7
|
46.6
|
1.0
|
CG
|
E:ASN47
|
4.8
|
42.7
|
1.0
|
C
|
E:GLY98
|
4.8
|
32.1
|
1.0
|
O
|
E:HOH346
|
4.8
|
40.3
|
1.0
|
CD1
|
E:ILE101
|
5.0
|
4.9
|
1.0
|
|
Reference:
C.R.Bourne,
N.Wakeham,
B.Nammalwar,
V.Tseitin,
P.C.Bourne,
E.W.Barrow,
S.Mylvaganam,
K.Ramnarayan,
R.A.Bunce,
K.D.Berlin,
W.W.Barrow.
Structure-Activity Relationship For Enantiomers of Potent Inhibitors of B. Anthracis Dihydrofolate Reductase. Biochim.Biophys.Acta V.1834 46 2013.
ISSN: ISSN 0006-3002
PubMed: 22999981
DOI: 10.1016/J.BBAPAP.2012.09.001
Page generated: Sun Jul 21 13:00:21 2024
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