Chlorine in PDB 4elh: 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: 4elh
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)
|
43.78 /
2.10
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
68.350,
136.034,
168.360,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.4 /
25.2
|
Other elements in 4elh:
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 4elh). 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: 4elh:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 4elh
Go back to
Chlorine Binding Sites List in 4elh
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:Cl203
b:31.0
occ:1.00
|
O
|
A:HOH474
|
2.9
|
36.5
|
1.0
|
O
|
A:HOH473
|
3.0
|
38.4
|
1.0
|
N
|
A:ASN47
|
3.4
|
25.6
|
1.0
|
CA
|
A:GLY98
|
3.4
|
33.2
|
1.0
|
CA
|
A:GLY44
|
3.5
|
35.0
|
1.0
|
C
|
A:GLY44
|
3.7
|
24.7
|
1.0
|
CB
|
A:ASN47
|
3.7
|
42.9
|
1.0
|
CB
|
A:LYS46
|
3.8
|
40.4
|
1.0
|
N
|
A:LYS46
|
3.9
|
25.3
|
1.0
|
O
|
A:GLY97
|
3.9
|
23.4
|
1.0
|
O
|
A:GLY44
|
3.9
|
23.4
|
1.0
|
N
|
A:GLY44
|
4.0
|
27.6
|
1.0
|
N
|
A:GLY98
|
4.1
|
37.3
|
1.0
|
CA
|
A:ASN47
|
4.1
|
31.0
|
1.0
|
CA
|
A:LYS46
|
4.2
|
32.6
|
1.0
|
N
|
A:ARG45
|
4.2
|
24.2
|
1.0
|
C
|
A:LYS46
|
4.3
|
32.8
|
1.0
|
CE
|
A:LYS46
|
4.4
|
62.1
|
1.0
|
CG1
|
A:ILE101
|
4.4
|
26.5
|
1.0
|
C
|
A:GLY97
|
4.4
|
31.5
|
1.0
|
OD1
|
A:ASN47
|
4.6
|
59.7
|
1.0
|
CG
|
A:ASN47
|
4.6
|
54.3
|
1.0
|
C
|
A:GLY98
|
4.7
|
20.4
|
1.0
|
C
|
A:ARG45
|
4.7
|
27.1
|
1.0
|
O
|
A:HOH361
|
4.9
|
31.3
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 4elh
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Chlorine Binding Sites List in 4elh
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:42.3
occ:1.00
|
O
|
H:HOH439
|
3.0
|
40.4
|
1.0
|
N
|
H:ASN47
|
3.3
|
34.0
|
1.0
|
CA
|
H:GLY98
|
3.4
|
29.9
|
1.0
|
O
|
H:HOH396
|
3.4
|
38.3
|
1.0
|
CA
|
H:GLY44
|
3.4
|
44.9
|
1.0
|
CB
|
H:ASN47
|
3.6
|
36.8
|
1.0
|
C
|
H:GLY44
|
3.7
|
42.7
|
1.0
|
O
|
H:GLY97
|
3.8
|
24.1
|
1.0
|
CB
|
H:LYS46
|
3.8
|
52.2
|
1.0
|
O
|
H:GLY44
|
4.0
|
35.0
|
1.0
|
N
|
H:GLY44
|
4.0
|
40.5
|
1.0
|
N
|
H:LYS46
|
4.0
|
47.4
|
1.0
|
CA
|
H:ASN47
|
4.0
|
31.2
|
1.0
|
N
|
H:GLY98
|
4.1
|
39.8
|
1.0
|
C
|
H:LYS46
|
4.2
|
45.1
|
1.0
|
CA
|
H:LYS46
|
4.2
|
47.7
|
1.0
|
N
|
H:ARG45
|
4.3
|
43.0
|
1.0
|
C
|
H:GLY97
|
4.4
|
32.5
|
1.0
|
CG1
|
H:ILE101
|
4.4
|
35.1
|
1.0
|
NZ
|
H:LYS46
|
4.4
|
68.5
|
1.0
|
CE
|
H:LYS46
|
4.4
|
67.2
|
1.0
|
OD1
|
H:ASN47
|
4.4
|
57.8
|
1.0
|
CG
|
H:ASN47
|
4.5
|
51.9
|
1.0
|
C
|
H:GLY98
|
4.6
|
27.9
|
1.0
|
C
|
H:ARG45
|
4.8
|
47.6
|
1.0
|
CG
|
H:LYS46
|
4.8
|
62.4
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 4elh
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Chlorine Binding Sites List in 4elh
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:Cl203
b:30.9
occ:1.00
|
O
|
C:HOH412
|
2.9
|
39.7
|
1.0
|
N
|
C:ASN47
|
3.3
|
37.6
|
1.0
|
CA
|
C:GLY44
|
3.4
|
24.5
|
1.0
|
CA
|
C:GLY98
|
3.5
|
31.3
|
1.0
|
CB
|
C:ASN47
|
3.6
|
44.5
|
1.0
|
C
|
C:GLY44
|
3.7
|
29.2
|
1.0
|
ND2
|
C:ASN47
|
3.8
|
55.7
|
1.0
|
O
|
C:GLY97
|
3.9
|
25.9
|
1.0
|
O
|
C:GLY44
|
3.9
|
23.8
|
1.0
|
N
|
C:GLY44
|
3.9
|
25.3
|
1.0
|
N
|
C:LYS46
|
4.0
|
33.1
|
1.0
|
CB
|
C:LYS46
|
4.0
|
32.4
|
1.0
|
CA
|
C:ASN47
|
4.1
|
36.1
|
1.0
|
CG
|
C:ASN47
|
4.1
|
53.2
|
1.0
|
N
|
C:GLY98
|
4.3
|
38.1
|
1.0
|
C
|
C:LYS46
|
4.3
|
36.4
|
1.0
|
CA
|
C:LYS46
|
4.3
|
33.8
|
1.0
|
N
|
C:ARG45
|
4.3
|
24.8
|
1.0
|
C
|
C:GLY97
|
4.5
|
30.2
|
1.0
|
CG1
|
C:ILE101
|
4.5
|
23.8
|
1.0
|
NZ
|
C:LYS46
|
4.5
|
44.4
|
1.0
|
CE
|
C:LYS46
|
4.5
|
46.0
|
1.0
|
C
|
C:ARG45
|
4.7
|
33.6
|
1.0
|
C
|
C:GLY98
|
4.7
|
27.4
|
1.0
|
CG
|
C:LYS46
|
4.9
|
40.1
|
1.0
|
O
|
C:HOH443
|
4.9
|
46.1
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 4elh
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Chlorine Binding Sites List in 4elh
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:Cl203
b:34.2
occ:1.00
|
O
|
B:HOH469
|
2.9
|
35.6
|
1.0
|
O
|
B:HOH355
|
3.2
|
30.1
|
1.0
|
O
|
B:HOH455
|
3.3
|
49.8
|
1.0
|
CA
|
B:GLY98
|
3.3
|
30.4
|
1.0
|
N
|
B:ASN47
|
3.5
|
33.2
|
1.0
|
CA
|
B:GLY44
|
3.5
|
25.5
|
1.0
|
CB
|
B:ASN47
|
3.6
|
36.0
|
1.0
|
C
|
B:GLY44
|
3.7
|
27.6
|
1.0
|
O
|
B:GLY44
|
3.9
|
22.2
|
1.0
|
N
|
B:GLY44
|
3.9
|
20.6
|
1.0
|
O
|
B:GLY97
|
3.9
|
21.6
|
1.0
|
N
|
B:LYS46
|
4.0
|
26.0
|
1.0
|
N
|
B:GLY98
|
4.0
|
38.7
|
1.0
|
CB
|
B:LYS46
|
4.1
|
35.9
|
1.0
|
CA
|
B:ASN47
|
4.2
|
28.8
|
1.0
|
CG1
|
B:ILE101
|
4.3
|
26.1
|
1.0
|
N
|
B:ARG45
|
4.3
|
27.1
|
1.0
|
CA
|
B:LYS46
|
4.4
|
37.1
|
1.0
|
C
|
B:LYS46
|
4.4
|
38.7
|
1.0
|
C
|
B:GLY97
|
4.4
|
33.2
|
1.0
|
C
|
B:GLY98
|
4.7
|
26.7
|
1.0
|
O
|
B:HOH470
|
4.7
|
42.0
|
1.0
|
CG
|
B:ASN47
|
4.7
|
51.5
|
1.0
|
CG
|
B:LYS46
|
4.8
|
49.1
|
1.0
|
C
|
B:ARG45
|
4.8
|
30.4
|
1.0
|
O
|
B:HOH427
|
5.0
|
43.9
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 4elh
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Chlorine Binding Sites List in 4elh
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:Cl203
b:37.0
occ:1.00
|
O
|
G:HOH348
|
3.0
|
33.2
|
1.0
|
O
|
G:HOH456
|
3.1
|
27.8
|
1.0
|
CA
|
G:GLY44
|
3.3
|
36.0
|
1.0
|
N
|
G:ASN47
|
3.4
|
34.8
|
1.0
|
CA
|
G:GLY98
|
3.5
|
27.5
|
1.0
|
C
|
G:GLY44
|
3.6
|
37.0
|
1.0
|
CB
|
G:ASN47
|
3.6
|
40.4
|
1.0
|
O
|
G:GLY97
|
3.8
|
25.7
|
1.0
|
O
|
G:GLY44
|
3.9
|
29.7
|
1.0
|
N
|
G:GLY44
|
3.9
|
28.6
|
1.0
|
N
|
G:LYS46
|
4.0
|
35.8
|
1.0
|
CB
|
G:LYS46
|
4.1
|
43.9
|
1.0
|
CA
|
G:ASN47
|
4.1
|
36.6
|
1.0
|
N
|
G:ARG45
|
4.1
|
31.5
|
1.0
|
N
|
G:GLY98
|
4.2
|
42.3
|
1.0
|
C
|
G:LYS46
|
4.4
|
37.9
|
1.0
|
CA
|
G:LYS46
|
4.4
|
36.2
|
1.0
|
C
|
G:GLY97
|
4.4
|
35.9
|
1.0
|
CG1
|
G:ILE101
|
4.4
|
21.1
|
1.0
|
CE
|
G:LYS46
|
4.5
|
58.0
|
1.0
|
NZ
|
G:LYS46
|
4.5
|
50.3
|
1.0
|
CG
|
G:ASN47
|
4.6
|
53.8
|
1.0
|
ND2
|
G:ASN47
|
4.6
|
61.6
|
1.0
|
C
|
G:ARG45
|
4.7
|
32.6
|
1.0
|
C
|
G:GLY98
|
4.8
|
29.8
|
1.0
|
O
|
G:HOH460
|
4.9
|
41.9
|
1.0
|
CG
|
G:LYS46
|
5.0
|
50.3
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 4elh
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Chlorine Binding Sites List in 4elh
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:Cl203
b:34.4
occ:1.00
|
O
|
F:HOH402
|
3.2
|
29.9
|
1.0
|
CA
|
F:GLY44
|
3.4
|
24.1
|
1.0
|
N
|
F:ASN47
|
3.4
|
30.8
|
1.0
|
CA
|
F:GLY98
|
3.4
|
31.9
|
1.0
|
O
|
F:HOH362
|
3.5
|
26.6
|
1.0
|
CB
|
F:ASN47
|
3.6
|
34.7
|
1.0
|
C
|
F:GLY44
|
3.7
|
25.2
|
1.0
|
CB
|
F:LYS46
|
3.8
|
38.2
|
1.0
|
O
|
F:GLY97
|
3.9
|
25.9
|
1.0
|
O
|
F:GLY44
|
3.9
|
25.5
|
1.0
|
N
|
F:GLY44
|
3.9
|
23.4
|
1.0
|
N
|
F:LYS46
|
4.0
|
35.8
|
1.0
|
N
|
F:GLY98
|
4.1
|
35.5
|
1.0
|
CA
|
F:ASN47
|
4.1
|
29.4
|
1.0
|
CA
|
F:LYS46
|
4.2
|
29.8
|
1.0
|
C
|
F:LYS46
|
4.3
|
31.9
|
1.0
|
N
|
F:ARG45
|
4.3
|
30.6
|
1.0
|
CG1
|
F:ILE101
|
4.3
|
29.3
|
1.0
|
CE
|
F:LYS46
|
4.4
|
52.9
|
1.0
|
C
|
F:GLY97
|
4.4
|
33.8
|
1.0
|
C
|
F:GLY98
|
4.7
|
30.7
|
1.0
|
CG
|
F:LYS46
|
4.8
|
46.4
|
1.0
|
NZ
|
F:LYS46
|
4.8
|
48.3
|
1.0
|
CG
|
F:ASN47
|
4.9
|
47.1
|
1.0
|
C
|
F:ARG45
|
4.9
|
33.2
|
1.0
|
O
|
F:HOH426
|
5.0
|
39.5
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 4elh
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Chlorine Binding Sites List in 4elh
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:Cl203
b:39.7
occ:1.00
|
O
|
D:HOH407
|
2.9
|
32.8
|
1.0
|
O
|
D:HOH398
|
3.3
|
43.0
|
1.0
|
CA
|
D:GLY44
|
3.3
|
33.9
|
1.0
|
N
|
D:ASN47
|
3.4
|
44.5
|
1.0
|
C
|
D:GLY44
|
3.6
|
40.4
|
1.0
|
CA
|
D:GLY98
|
3.6
|
24.1
|
1.0
|
CB
|
D:ASN47
|
3.7
|
54.4
|
1.0
|
CB
|
D:LYS46
|
3.8
|
57.9
|
1.0
|
O
|
D:GLY97
|
3.8
|
29.7
|
1.0
|
N
|
D:GLY44
|
3.9
|
32.1
|
1.0
|
N
|
D:LYS46
|
3.9
|
50.7
|
1.0
|
O
|
D:GLY44
|
4.0
|
36.1
|
1.0
|
N
|
D:ARG45
|
4.1
|
39.0
|
1.0
|
CA
|
D:ASN47
|
4.2
|
42.8
|
1.0
|
CA
|
D:LYS46
|
4.2
|
53.4
|
1.0
|
C
|
D:LYS46
|
4.3
|
49.8
|
1.0
|
CG1
|
D:ILE101
|
4.3
|
25.0
|
1.0
|
N
|
D:GLY98
|
4.3
|
51.5
|
1.0
|
C
|
D:GLY97
|
4.5
|
38.4
|
1.0
|
OD1
|
D:ASN47
|
4.6
|
66.4
|
1.0
|
CG
|
D:ASN47
|
4.6
|
63.2
|
1.0
|
C
|
D:ARG45
|
4.7
|
45.9
|
1.0
|
C
|
D:GLY98
|
4.8
|
30.5
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 4elh
Go back to
Chlorine Binding Sites List in 4elh
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:Cl203
b:41.1
occ:1.00
|
O
|
E:HOH418
|
3.0
|
32.2
|
1.0
|
CA
|
E:GLY98
|
3.3
|
33.5
|
1.0
|
N
|
E:ASN47
|
3.4
|
42.9
|
1.0
|
CA
|
E:GLY44
|
3.6
|
30.8
|
1.0
|
CB
|
E:LYS46
|
3.7
|
55.5
|
1.0
|
CB
|
E:ASN47
|
3.7
|
45.0
|
1.0
|
C
|
E:GLY44
|
3.7
|
34.1
|
1.0
|
O
|
E:GLY97
|
3.8
|
29.8
|
1.0
|
O
|
E:GLY44
|
3.9
|
32.8
|
1.0
|
N
|
E:LYS46
|
4.0
|
40.0
|
1.0
|
N
|
E:GLY98
|
4.0
|
33.5
|
1.0
|
N
|
E:GLY44
|
4.0
|
32.2
|
1.0
|
CA
|
E:LYS46
|
4.1
|
48.9
|
1.0
|
CA
|
E:ASN47
|
4.1
|
39.2
|
1.0
|
C
|
E:LYS46
|
4.2
|
46.9
|
1.0
|
C
|
E:GLY97
|
4.3
|
31.2
|
1.0
|
N
|
E:ARG45
|
4.4
|
37.1
|
1.0
|
CE
|
E:LYS46
|
4.4
|
72.9
|
1.0
|
CG1
|
E:ILE101
|
4.4
|
26.3
|
1.0
|
OD1
|
E:ASN47
|
4.5
|
48.4
|
1.0
|
CG
|
E:ASN47
|
4.5
|
47.8
|
1.0
|
C
|
E:GLY98
|
4.7
|
28.0
|
1.0
|
C
|
E:ARG45
|
4.8
|
40.1
|
1.0
|
CG
|
E:LYS46
|
4.8
|
64.0
|
1.0
|
CD
|
E:LYS46
|
5.0
|
68.9
|
1.0
|
CD1
|
E:ILE101
|
5.0
|
25.1
|
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 13:03:00 2024
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