Fluorine in PDB 2fqi: Dual Binding Modes of A Novel Series of Dhodh Inhibitors
Enzymatic activity of Dual Binding Modes of A Novel Series of Dhodh Inhibitors
All present enzymatic activity of Dual Binding Modes of A Novel Series of Dhodh Inhibitors:
1.3.3.1;
Protein crystallography data
The structure of Dual Binding Modes of A Novel Series of Dhodh Inhibitors, PDB code: 2fqi
was solved by
R.Baumgartner,
J.Leban,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
19.90 /
1.95
|
|
Space group
|
P 32 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.431,
90.431,
123.003,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
n/a /
n/a
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
14;
Binding sites:
The binding sites of Fluorine atom in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
(pdb code 2fqi). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the
Dual Binding Modes of A Novel Series of Dhodh Inhibitors, PDB code: 2fqi:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 1 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:19.8
occ:0.50
|
F1
|
A:ILH600
|
0.0
|
19.8
|
0.5
|
|
F1
|
A:ILH600
|
0.1
|
21.0
|
0.5
|
|
C9
|
A:ILH600
|
1.3
|
21.1
|
0.5
|
|
C9
|
A:ILH600
|
1.3
|
20.2
|
0.5
|
|
C8
|
A:ILH600
|
2.3
|
19.9
|
0.5
|
|
C10
|
A:ILH600
|
2.4
|
21.9
|
0.5
|
|
C10
|
A:ILH600
|
2.4
|
21.3
|
0.5
|
|
C8
|
A:ILH600
|
2.4
|
19.2
|
0.5
|
|
F2
|
A:ILH600
|
2.7
|
22.2
|
0.5
|
|
F2
|
A:ILH600
|
2.7
|
22.9
|
0.5
|
|
N1
|
A:ILH600
|
2.7
|
19.0
|
0.5
|
|
N1
|
A:ILH600
|
2.8
|
17.4
|
0.5
|
|
O3
|
A:ILH600
|
2.8
|
17.8
|
0.5
|
|
C7
|
A:ILH600
|
3.0
|
18.2
|
0.5
|
|
O
|
A:ALA55
|
3.2
|
18.3
|
1.0
|
|
O2
|
A:ILH600
|
3.3
|
16.1
|
0.5
|
|
CB
|
A:ALA55
|
3.4
|
19.9
|
1.0
|
|
C
|
A:ALA55
|
3.6
|
18.5
|
1.0
|
|
C13
|
A:ILH600
|
3.6
|
18.6
|
0.5
|
|
C11
|
A:ILH600
|
3.7
|
22.1
|
0.5
|
|
C13
|
A:ILH600
|
3.7
|
18.3
|
0.5
|
|
C11
|
A:ILH600
|
3.7
|
21.5
|
0.5
|
|
C7
|
A:ILH600
|
3.8
|
16.1
|
0.5
|
|
CA
|
A:ALA55
|
3.9
|
18.6
|
1.0
|
|
CD2
|
A:LEU46
|
4.1
|
39.5
|
1.0
|
|
C12
|
A:ILH600
|
4.1
|
20.0
|
0.5
|
|
C12
|
A:ILH600
|
4.2
|
19.1
|
0.5
|
|
CB
|
A:ALA59
|
4.2
|
19.5
|
1.0
|
|
CE
|
A:MET43
|
4.3
|
22.1
|
1.0
|
|
C3
|
A:ILH600
|
4.3
|
17.0
|
0.5
|
|
O3
|
A:ILH600
|
4.3
|
13.7
|
0.5
|
|
C1
|
A:ILH600
|
4.4
|
13.6
|
0.5
|
|
N
|
A:HIS56
|
4.4
|
17.1
|
1.0
|
|
F4
|
A:ILH600
|
4.7
|
18.9
|
0.5
|
|
CG
|
A:LEU46
|
4.7
|
38.1
|
1.0
|
|
C3
|
A:ILH600
|
4.8
|
12.9
|
0.5
|
|
F4
|
A:ILH600
|
4.8
|
18.4
|
0.5
|
|
O1
|
A:ILH600
|
4.8
|
17.6
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.9
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.2
|
0.5
|
|
CA
|
A:HIS56
|
4.9
|
19.1
|
1.0
|
|
N
|
A:ALA59
|
5.0
|
19.5
|
1.0
|
|
CA
|
A:ALA59
|
5.0
|
19.2
|
1.0
|
|
C2
|
A:ILH600
|
5.0
|
12.9
|
0.5
|
|
Fluorine binding site 2 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 2 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:21.0
occ:0.50
|
F1
|
A:ILH600
|
0.0
|
21.0
|
0.5
|
|
F1
|
A:ILH600
|
0.1
|
19.8
|
0.5
|
|
C9
|
A:ILH600
|
1.3
|
21.1
|
0.5
|
|
C9
|
A:ILH600
|
1.4
|
20.2
|
0.5
|
|
C10
|
A:ILH600
|
2.4
|
21.9
|
0.5
|
|
C10
|
A:ILH600
|
2.4
|
21.3
|
0.5
|
|
C8
|
A:ILH600
|
2.4
|
19.9
|
0.5
|
|
C8
|
A:ILH600
|
2.5
|
19.2
|
0.5
|
|
F2
|
A:ILH600
|
2.6
|
22.2
|
0.5
|
|
F2
|
A:ILH600
|
2.7
|
22.9
|
0.5
|
|
N1
|
A:ILH600
|
2.8
|
19.0
|
0.5
|
|
O3
|
A:ILH600
|
2.9
|
17.8
|
0.5
|
|
N1
|
A:ILH600
|
2.9
|
17.4
|
0.5
|
|
C7
|
A:ILH600
|
3.1
|
18.2
|
0.5
|
|
O
|
A:ALA55
|
3.1
|
18.3
|
1.0
|
|
O2
|
A:ILH600
|
3.4
|
16.1
|
0.5
|
|
CB
|
A:ALA55
|
3.4
|
19.9
|
1.0
|
|
C
|
A:ALA55
|
3.6
|
18.5
|
1.0
|
|
C11
|
A:ILH600
|
3.7
|
22.1
|
0.5
|
|
C13
|
A:ILH600
|
3.7
|
18.6
|
0.5
|
|
C11
|
A:ILH600
|
3.7
|
21.5
|
0.5
|
|
C13
|
A:ILH600
|
3.8
|
18.3
|
0.5
|
|
CA
|
A:ALA55
|
3.8
|
18.6
|
1.0
|
|
C7
|
A:ILH600
|
3.9
|
16.1
|
0.5
|
|
CD2
|
A:LEU46
|
4.0
|
39.5
|
1.0
|
|
C12
|
A:ILH600
|
4.2
|
20.0
|
0.5
|
|
CB
|
A:ALA59
|
4.2
|
19.5
|
1.0
|
|
C12
|
A:ILH600
|
4.2
|
19.1
|
0.5
|
|
CE
|
A:MET43
|
4.3
|
22.1
|
1.0
|
|
C3
|
A:ILH600
|
4.4
|
17.0
|
0.5
|
|
O3
|
A:ILH600
|
4.4
|
13.7
|
0.5
|
|
N
|
A:HIS56
|
4.4
|
17.1
|
1.0
|
|
C1
|
A:ILH600
|
4.4
|
13.6
|
0.5
|
|
CG
|
A:LEU46
|
4.7
|
38.1
|
1.0
|
|
F4
|
A:ILH600
|
4.8
|
18.9
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.9
|
0.5
|
|
C3
|
A:ILH600
|
4.9
|
12.9
|
0.5
|
|
F4
|
A:ILH600
|
4.9
|
18.4
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.2
|
0.5
|
|
O1
|
A:ILH600
|
4.9
|
17.6
|
0.5
|
|
N
|
A:ALA59
|
4.9
|
19.5
|
1.0
|
|
CA
|
A:HIS56
|
4.9
|
19.1
|
1.0
|
|
CA
|
A:ALA59
|
5.0
|
19.2
|
1.0
|
|
Fluorine binding site 3 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 3 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:22.2
occ:0.50
|
F2
|
A:ILH600
|
0.0
|
22.2
|
0.5
|
|
F2
|
A:ILH600
|
0.0
|
22.9
|
0.5
|
|
C10
|
A:ILH600
|
1.3
|
21.9
|
0.5
|
|
C10
|
A:ILH600
|
1.3
|
21.3
|
0.5
|
|
C9
|
A:ILH600
|
2.3
|
21.1
|
0.5
|
|
C9
|
A:ILH600
|
2.4
|
20.2
|
0.5
|
|
C11
|
A:ILH600
|
2.4
|
22.1
|
0.5
|
|
C11
|
A:ILH600
|
2.4
|
21.5
|
0.5
|
|
F1
|
A:ILH600
|
2.6
|
21.0
|
0.5
|
|
F1
|
A:ILH600
|
2.7
|
19.8
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.9
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.2
|
0.5
|
|
CD2
|
A:LEU46
|
3.0
|
39.5
|
1.0
|
|
C15
|
A:ILH600
|
3.1
|
23.1
|
0.5
|
|
C15
|
A:ILH600
|
3.1
|
23.8
|
0.5
|
|
C8
|
A:ILH600
|
3.6
|
19.9
|
0.5
|
|
C12
|
A:ILH600
|
3.7
|
20.0
|
0.5
|
|
C8
|
A:ILH600
|
3.7
|
19.2
|
0.5
|
|
C12
|
A:ILH600
|
3.7
|
19.1
|
0.5
|
|
C20
|
A:ILH600
|
4.0
|
22.4
|
0.5
|
|
C20
|
A:ILH600
|
4.0
|
21.9
|
0.5
|
|
CB
|
A:ALA59
|
4.1
|
19.5
|
1.0
|
|
F5
|
A:ILH600
|
4.1
|
33.8
|
0.5
|
|
C13
|
A:ILH600
|
4.2
|
18.6
|
0.5
|
|
F5
|
A:ILH600
|
4.2
|
34.7
|
0.5
|
|
C13
|
A:ILH600
|
4.2
|
18.3
|
0.5
|
|
CA
|
A:ALA59
|
4.2
|
19.2
|
1.0
|
|
C16
|
A:ILH600
|
4.3
|
25.2
|
0.5
|
|
C16
|
A:ILH600
|
4.3
|
25.9
|
0.5
|
|
O
|
A:ALA55
|
4.3
|
18.3
|
1.0
|
|
CG
|
A:LEU46
|
4.4
|
38.1
|
1.0
|
|
CE
|
A:MET43
|
4.5
|
22.1
|
1.0
|
|
SD
|
A:MET43
|
4.5
|
25.0
|
1.0
|
|
N
|
A:ALA59
|
4.5
|
19.5
|
1.0
|
|
N1
|
A:ILH600
|
4.8
|
19.0
|
0.5
|
|
F3
|
A:ILH600
|
4.8
|
21.2
|
0.5
|
|
N1
|
A:ILH600
|
4.8
|
17.4
|
0.5
|
|
F3
|
A:ILH600
|
4.8
|
20.4
|
0.5
|
|
C19
|
A:ILH600
|
5.0
|
23.9
|
0.5
|
|
C19
|
A:ILH600
|
5.0
|
23.1
|
0.5
|
|
Fluorine binding site 4 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 4 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:22.9
occ:0.50
|
F2
|
A:ILH600
|
0.0
|
22.9
|
0.5
|
|
F2
|
A:ILH600
|
0.0
|
22.2
|
0.5
|
|
C10
|
A:ILH600
|
1.3
|
21.9
|
0.5
|
|
C10
|
A:ILH600
|
1.4
|
21.3
|
0.5
|
|
C9
|
A:ILH600
|
2.4
|
21.1
|
0.5
|
|
C9
|
A:ILH600
|
2.4
|
20.2
|
0.5
|
|
C11
|
A:ILH600
|
2.4
|
22.1
|
0.5
|
|
C11
|
A:ILH600
|
2.5
|
21.5
|
0.5
|
|
F1
|
A:ILH600
|
2.7
|
21.0
|
0.5
|
|
F1
|
A:ILH600
|
2.7
|
19.8
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.9
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.2
|
0.5
|
|
CD2
|
A:LEU46
|
3.0
|
39.5
|
1.0
|
|
C15
|
A:ILH600
|
3.1
|
23.1
|
0.5
|
|
C15
|
A:ILH600
|
3.1
|
23.8
|
0.5
|
|
C8
|
A:ILH600
|
3.7
|
19.9
|
0.5
|
|
C12
|
A:ILH600
|
3.7
|
20.0
|
0.5
|
|
C8
|
A:ILH600
|
3.7
|
19.2
|
0.5
|
|
C12
|
A:ILH600
|
3.8
|
19.1
|
0.5
|
|
C20
|
A:ILH600
|
4.0
|
22.4
|
0.5
|
|
C20
|
A:ILH600
|
4.0
|
21.9
|
0.5
|
|
F5
|
A:ILH600
|
4.1
|
33.8
|
0.5
|
|
F5
|
A:ILH600
|
4.1
|
34.7
|
0.5
|
|
CB
|
A:ALA59
|
4.1
|
19.5
|
1.0
|
|
C13
|
A:ILH600
|
4.2
|
18.6
|
0.5
|
|
C13
|
A:ILH600
|
4.2
|
18.3
|
0.5
|
|
CA
|
A:ALA59
|
4.2
|
19.2
|
1.0
|
|
C16
|
A:ILH600
|
4.3
|
25.2
|
0.5
|
|
C16
|
A:ILH600
|
4.3
|
25.9
|
0.5
|
|
O
|
A:ALA55
|
4.4
|
18.3
|
1.0
|
|
CG
|
A:LEU46
|
4.4
|
38.1
|
1.0
|
|
CE
|
A:MET43
|
4.5
|
22.1
|
1.0
|
|
N
|
A:ALA59
|
4.5
|
19.5
|
1.0
|
|
SD
|
A:MET43
|
4.5
|
25.0
|
1.0
|
|
N1
|
A:ILH600
|
4.8
|
19.0
|
0.5
|
|
F3
|
A:ILH600
|
4.8
|
21.2
|
0.5
|
|
N1
|
A:ILH600
|
4.9
|
17.4
|
0.5
|
|
F3
|
A:ILH600
|
4.9
|
20.4
|
0.5
|
|
C19
|
A:ILH600
|
4.9
|
23.9
|
0.5
|
|
C19
|
A:ILH600
|
4.9
|
23.1
|
0.5
|
|
Fluorine binding site 5 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 5 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:20.4
occ:0.50
|
F3
|
A:ILH600
|
0.0
|
20.4
|
0.5
|
|
F3
|
A:ILH600
|
0.1
|
21.2
|
0.5
|
|
C12
|
A:ILH600
|
1.3
|
19.1
|
0.5
|
|
C12
|
A:ILH600
|
1.4
|
20.0
|
0.5
|
|
C13
|
A:ILH600
|
2.4
|
18.3
|
0.5
|
|
C13
|
A:ILH600
|
2.4
|
18.6
|
0.5
|
|
C11
|
A:ILH600
|
2.4
|
21.5
|
0.5
|
|
C11
|
A:ILH600
|
2.5
|
22.1
|
0.5
|
|
F4
|
A:ILH600
|
2.7
|
18.4
|
0.5
|
|
F4
|
A:ILH600
|
2.7
|
18.9
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.2
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.9
|
0.5
|
|
C20
|
A:ILH600
|
3.1
|
22.4
|
0.5
|
|
C20
|
A:ILH600
|
3.1
|
21.9
|
0.5
|
|
CG
|
A:LEU359
|
3.3
|
19.6
|
1.0
|
|
CD1
|
A:LEU359
|
3.6
|
18.6
|
1.0
|
|
CD2
|
A:LEU359
|
3.7
|
19.3
|
1.0
|
|
C8
|
A:ILH600
|
3.7
|
19.2
|
0.5
|
|
C10
|
A:ILH600
|
3.7
|
21.3
|
0.5
|
|
C8
|
A:ILH600
|
3.7
|
19.9
|
0.5
|
|
C10
|
A:ILH600
|
3.8
|
21.9
|
0.5
|
|
C15
|
A:ILH600
|
4.0
|
23.1
|
0.5
|
|
CD
|
A:PRO364
|
4.0
|
19.3
|
1.0
|
|
C15
|
A:ILH600
|
4.0
|
23.8
|
0.5
|
|
O
|
A:LEU359
|
4.2
|
16.6
|
1.0
|
|
C9
|
A:ILH600
|
4.2
|
20.2
|
0.5
|
|
C19
|
A:ILH600
|
4.2
|
23.9
|
0.5
|
|
CG
|
A:PRO364
|
4.2
|
20.0
|
1.0
|
|
C19
|
A:ILH600
|
4.2
|
23.1
|
0.5
|
|
C9
|
A:ILH600
|
4.2
|
21.1
|
0.5
|
|
CB
|
A:ALA59
|
4.4
|
19.5
|
1.0
|
|
CE1
|
A:PHE98
|
4.4
|
18.4
|
1.0
|
|
CZ
|
A:PHE98
|
4.5
|
17.8
|
1.0
|
|
N
|
A:PRO364
|
4.5
|
19.3
|
1.0
|
|
CB
|
A:LEU359
|
4.6
|
17.8
|
1.0
|
|
CE
|
A:MET111
|
4.6
|
21.8
|
1.0
|
|
CA
|
A:GLY363
|
4.7
|
18.3
|
1.0
|
|
C
|
A:LEU359
|
4.7
|
17.8
|
1.0
|
|
F2
|
A:ILH600
|
4.8
|
22.2
|
0.5
|
|
N1
|
A:ILH600
|
4.9
|
17.4
|
0.5
|
|
C
|
A:GLY363
|
4.9
|
19.0
|
1.0
|
|
F2
|
A:ILH600
|
4.9
|
22.9
|
0.5
|
|
N1
|
A:ILH600
|
4.9
|
19.0
|
0.5
|
|
C16
|
A:ILH600
|
5.0
|
25.9
|
0.5
|
|
C16
|
A:ILH600
|
5.0
|
25.2
|
0.5
|
|
Fluorine binding site 6 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 6 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:21.2
occ:0.50
|
F3
|
A:ILH600
|
0.0
|
21.2
|
0.5
|
|
F3
|
A:ILH600
|
0.1
|
20.4
|
0.5
|
|
C12
|
A:ILH600
|
1.3
|
19.1
|
0.5
|
|
C12
|
A:ILH600
|
1.3
|
20.0
|
0.5
|
|
C13
|
A:ILH600
|
2.3
|
18.3
|
0.5
|
|
C13
|
A:ILH600
|
2.4
|
18.6
|
0.5
|
|
C11
|
A:ILH600
|
2.4
|
21.5
|
0.5
|
|
C11
|
A:ILH600
|
2.4
|
22.1
|
0.5
|
|
F4
|
A:ILH600
|
2.6
|
18.4
|
0.5
|
|
F4
|
A:ILH600
|
2.7
|
18.9
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.2
|
0.5
|
|
C14
|
A:ILH600
|
2.9
|
22.9
|
0.5
|
|
C20
|
A:ILH600
|
3.1
|
22.4
|
0.5
|
|
C20
|
A:ILH600
|
3.1
|
21.9
|
0.5
|
|
CG
|
A:LEU359
|
3.3
|
19.6
|
1.0
|
|
CD1
|
A:LEU359
|
3.6
|
18.6
|
1.0
|
|
C8
|
A:ILH600
|
3.6
|
19.2
|
0.5
|
|
C10
|
A:ILH600
|
3.7
|
21.3
|
0.5
|
|
CD2
|
A:LEU359
|
3.7
|
19.3
|
1.0
|
|
C8
|
A:ILH600
|
3.7
|
19.9
|
0.5
|
|
C10
|
A:ILH600
|
3.7
|
21.9
|
0.5
|
|
C15
|
A:ILH600
|
4.0
|
23.1
|
0.5
|
|
C15
|
A:ILH600
|
4.0
|
23.8
|
0.5
|
|
CD
|
A:PRO364
|
4.1
|
19.3
|
1.0
|
|
O
|
A:LEU359
|
4.1
|
16.6
|
1.0
|
|
C9
|
A:ILH600
|
4.1
|
20.2
|
0.5
|
|
C9
|
A:ILH600
|
4.2
|
21.1
|
0.5
|
|
C19
|
A:ILH600
|
4.2
|
23.9
|
0.5
|
|
CG
|
A:PRO364
|
4.3
|
20.0
|
1.0
|
|
C19
|
A:ILH600
|
4.3
|
23.1
|
0.5
|
|
CB
|
A:ALA59
|
4.3
|
19.5
|
1.0
|
|
CE1
|
A:PHE98
|
4.4
|
18.4
|
1.0
|
|
CZ
|
A:PHE98
|
4.5
|
17.8
|
1.0
|
|
N
|
A:PRO364
|
4.6
|
19.3
|
1.0
|
|
CB
|
A:LEU359
|
4.6
|
17.8
|
1.0
|
|
C
|
A:LEU359
|
4.7
|
17.8
|
1.0
|
|
CA
|
A:GLY363
|
4.7
|
18.3
|
1.0
|
|
CE
|
A:MET111
|
4.7
|
21.8
|
1.0
|
|
N1
|
A:ILH600
|
4.8
|
17.4
|
0.5
|
|
F2
|
A:ILH600
|
4.8
|
22.2
|
0.5
|
|
F2
|
A:ILH600
|
4.8
|
22.9
|
0.5
|
|
N1
|
A:ILH600
|
4.9
|
19.0
|
0.5
|
|
C
|
A:GLY363
|
4.9
|
19.0
|
1.0
|
|
C16
|
A:ILH600
|
5.0
|
25.9
|
0.5
|
|
Fluorine binding site 7 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 7 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:18.4
occ:0.50
|
F4
|
A:ILH600
|
0.0
|
18.4
|
0.5
|
|
F4
|
A:ILH600
|
0.1
|
18.9
|
0.5
|
|
C13
|
A:ILH600
|
1.3
|
18.3
|
0.5
|
|
C13
|
A:ILH600
|
1.4
|
18.6
|
0.5
|
|
C12
|
A:ILH600
|
2.4
|
19.1
|
0.5
|
|
C12
|
A:ILH600
|
2.4
|
20.0
|
0.5
|
|
C8
|
A:ILH600
|
2.4
|
19.2
|
0.5
|
|
C8
|
A:ILH600
|
2.5
|
19.9
|
0.5
|
|
F3
|
A:ILH600
|
2.6
|
21.2
|
0.5
|
|
F3
|
A:ILH600
|
2.7
|
20.4
|
0.5
|
|
N1
|
A:ILH600
|
2.9
|
17.4
|
0.5
|
|
N1
|
A:ILH600
|
3.0
|
19.0
|
0.5
|
|
O3
|
A:ILH600
|
3.1
|
13.7
|
0.5
|
|
C7
|
A:ILH600
|
3.2
|
16.1
|
0.5
|
|
CG
|
A:LEU359
|
3.4
|
19.6
|
1.0
|
|
O1
|
A:ILH600
|
3.5
|
17.6
|
0.5
|
|
O
|
A:LEU359
|
3.6
|
16.6
|
1.0
|
|
CA
|
A:THR360
|
3.6
|
18.8
|
1.0
|
|
C
|
A:LEU359
|
3.6
|
17.8
|
1.0
|
|
N
|
A:THR360
|
3.6
|
17.0
|
1.0
|
|
C9
|
A:ILH600
|
3.7
|
20.2
|
0.5
|
|
C11
|
A:ILH600
|
3.7
|
21.5
|
0.5
|
|
C11
|
A:ILH600
|
3.7
|
22.1
|
0.5
|
|
C9
|
A:ILH600
|
3.8
|
21.1
|
0.5
|
|
CD2
|
A:LEU359
|
3.8
|
19.3
|
1.0
|
|
CE1
|
A:PHE98
|
3.8
|
18.4
|
1.0
|
|
CG2
|
A:THR360
|
3.8
|
16.3
|
1.0
|
|
CB
|
A:LEU359
|
4.0
|
17.8
|
1.0
|
|
C7
|
A:ILH600
|
4.1
|
18.2
|
0.5
|
|
C10
|
A:ILH600
|
4.2
|
21.3
|
0.5
|
|
CB
|
A:THR360
|
4.2
|
18.4
|
1.0
|
|
C10
|
A:ILH600
|
4.2
|
21.9
|
0.5
|
|
CD1
|
A:PHE98
|
4.4
|
17.1
|
1.0
|
|
CB
|
A:ALA59
|
4.4
|
19.5
|
1.0
|
|
C3
|
A:ILH600
|
4.4
|
12.9
|
0.5
|
|
CA
|
A:LEU359
|
4.5
|
17.7
|
1.0
|
|
C1
|
A:ILH600
|
4.5
|
16.1
|
0.5
|
|
CD1
|
A:LEU359
|
4.5
|
18.6
|
1.0
|
|
CZ
|
A:PHE98
|
4.7
|
17.8
|
1.0
|
|
F1
|
A:ILH600
|
4.8
|
19.8
|
0.5
|
|
C
|
A:THR360
|
4.8
|
20.4
|
1.0
|
|
O3
|
A:ILH600
|
4.8
|
17.8
|
0.5
|
|
F1
|
A:ILH600
|
4.9
|
21.0
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.2
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.9
|
0.5
|
|
CE
|
A:MET43
|
4.9
|
22.1
|
1.0
|
|
C3
|
A:ILH600
|
5.0
|
17.0
|
0.5
|
|
Fluorine binding site 8 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 8 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:18.9
occ:0.50
|
F4
|
A:ILH600
|
0.0
|
18.9
|
0.5
|
|
F4
|
A:ILH600
|
0.1
|
18.4
|
0.5
|
|
C13
|
A:ILH600
|
1.3
|
18.3
|
0.5
|
|
C13
|
A:ILH600
|
1.3
|
18.6
|
0.5
|
|
C8
|
A:ILH600
|
2.3
|
19.2
|
0.5
|
|
C12
|
A:ILH600
|
2.4
|
19.1
|
0.5
|
|
C12
|
A:ILH600
|
2.4
|
20.0
|
0.5
|
|
C8
|
A:ILH600
|
2.4
|
19.9
|
0.5
|
|
F3
|
A:ILH600
|
2.7
|
21.2
|
0.5
|
|
F3
|
A:ILH600
|
2.7
|
20.4
|
0.5
|
|
N1
|
A:ILH600
|
2.8
|
17.4
|
0.5
|
|
N1
|
A:ILH600
|
2.9
|
19.0
|
0.5
|
|
O3
|
A:ILH600
|
3.1
|
13.7
|
0.5
|
|
C7
|
A:ILH600
|
3.2
|
16.1
|
0.5
|
|
O1
|
A:ILH600
|
3.4
|
17.6
|
0.5
|
|
CG
|
A:LEU359
|
3.5
|
19.6
|
1.0
|
|
CA
|
A:THR360
|
3.5
|
18.8
|
1.0
|
|
O
|
A:LEU359
|
3.6
|
16.6
|
1.0
|
|
C
|
A:LEU359
|
3.6
|
17.8
|
1.0
|
|
C9
|
A:ILH600
|
3.6
|
20.2
|
0.5
|
|
N
|
A:THR360
|
3.6
|
17.0
|
1.0
|
|
C11
|
A:ILH600
|
3.7
|
21.5
|
0.5
|
|
C9
|
A:ILH600
|
3.7
|
21.1
|
0.5
|
|
C11
|
A:ILH600
|
3.7
|
22.1
|
0.5
|
|
CG2
|
A:THR360
|
3.8
|
16.3
|
1.0
|
|
CE1
|
A:PHE98
|
3.8
|
18.4
|
1.0
|
|
CD2
|
A:LEU359
|
3.9
|
19.3
|
1.0
|
|
C7
|
A:ILH600
|
4.0
|
18.2
|
0.5
|
|
CB
|
A:LEU359
|
4.1
|
17.8
|
1.0
|
|
C10
|
A:ILH600
|
4.1
|
21.3
|
0.5
|
|
CB
|
A:THR360
|
4.2
|
18.4
|
1.0
|
|
C10
|
A:ILH600
|
4.2
|
21.9
|
0.5
|
|
C3
|
A:ILH600
|
4.4
|
12.9
|
0.5
|
|
CD1
|
A:PHE98
|
4.4
|
17.1
|
1.0
|
|
CB
|
A:ALA59
|
4.4
|
19.5
|
1.0
|
|
C1
|
A:ILH600
|
4.5
|
16.1
|
0.5
|
|
CA
|
A:LEU359
|
4.5
|
17.7
|
1.0
|
|
CD1
|
A:LEU359
|
4.6
|
18.6
|
1.0
|
|
CZ
|
A:PHE98
|
4.7
|
17.8
|
1.0
|
|
F1
|
A:ILH600
|
4.7
|
19.8
|
0.5
|
|
O3
|
A:ILH600
|
4.7
|
17.8
|
0.5
|
|
C
|
A:THR360
|
4.8
|
20.4
|
1.0
|
|
F1
|
A:ILH600
|
4.8
|
21.0
|
0.5
|
|
CE
|
A:MET43
|
4.9
|
22.1
|
1.0
|
|
C3
|
A:ILH600
|
4.9
|
17.0
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.2
|
0.5
|
|
C14
|
A:ILH600
|
4.9
|
22.9
|
0.5
|
|
Fluorine binding site 9 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 9 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:33.8
occ:0.50
|
F5
|
A:ILH600
|
0.0
|
33.8
|
0.5
|
|
F5
|
A:ILH600
|
0.0
|
34.7
|
0.5
|
|
C17
|
A:ILH600
|
1.4
|
32.5
|
0.5
|
|
C17
|
A:ILH600
|
1.4
|
33.4
|
0.5
|
|
F6
|
A:ILH600
|
2.2
|
31.9
|
0.5
|
|
F7
|
A:ILH600
|
2.2
|
33.9
|
0.5
|
|
F7
|
A:ILH600
|
2.2
|
32.9
|
0.5
|
|
F6
|
A:ILH600
|
2.2
|
32.8
|
0.5
|
|
O4
|
A:ILH600
|
2.3
|
30.2
|
0.5
|
|
O4
|
A:ILH600
|
2.4
|
30.9
|
0.5
|
|
C16
|
A:ILH600
|
2.8
|
25.2
|
0.5
|
|
C16
|
A:ILH600
|
2.8
|
25.9
|
0.5
|
|
C15
|
A:ILH600
|
3.2
|
23.8
|
0.5
|
|
C15
|
A:ILH600
|
3.2
|
23.1
|
0.5
|
|
CD2
|
A:LEU42
|
3.6
|
32.6
|
1.0
|
|
C18
|
A:ILH600
|
3.8
|
23.9
|
0.5
|
|
C18
|
A:ILH600
|
3.8
|
24.6
|
0.5
|
|
CD2
|
A:PHE62
|
4.1
|
35.0
|
1.0
|
|
F2
|
A:ILH600
|
4.1
|
22.9
|
0.5
|
|
F2
|
A:ILH600
|
4.1
|
22.2
|
0.5
|
|
CD2
|
A:LEU46
|
4.2
|
39.5
|
1.0
|
|
CE2
|
A:PHE62
|
4.3
|
37.2
|
1.0
|
|
C14
|
A:ILH600
|
4.3
|
22.9
|
0.5
|
|
C14
|
A:ILH600
|
4.3
|
22.2
|
0.5
|
|
CD1
|
A:LEU42
|
4.5
|
32.8
|
1.0
|
|
CG
|
A:LEU42
|
4.6
|
32.0
|
1.0
|
|
C19
|
A:ILH600
|
4.8
|
23.9
|
0.5
|
|
C19
|
A:ILH600
|
4.8
|
23.1
|
0.5
|
|
CE2
|
A:TYR38
|
4.9
|
26.5
|
1.0
|
|
C20
|
A:ILH600
|
5.0
|
22.4
|
0.5
|
|
Fluorine binding site 10 out
of 14 in 2fqi
Go back to
Fluorine Binding Sites List in 2fqi
Fluorine binding site 10 out
of 14 in the Dual Binding Modes of A Novel Series of Dhodh Inhibitors
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Dual Binding Modes of A Novel Series of Dhodh Inhibitors within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F600
b:34.7
occ:0.50
|
F5
|
A:ILH600
|
0.0
|
34.7
|
0.5
|
|
F5
|
A:ILH600
|
0.0
|
33.8
|
0.5
|
|
C17
|
A:ILH600
|
1.3
|
32.5
|
0.5
|
|
C17
|
A:ILH600
|
1.4
|
33.4
|
0.5
|
|
F6
|
A:ILH600
|
2.2
|
31.9
|
0.5
|
|
F6
|
A:ILH600
|
2.2
|
32.8
|
0.5
|
|
F7
|
A:ILH600
|
2.2
|
33.9
|
0.5
|
|
F7
|
A:ILH600
|
2.2
|
32.9
|
0.5
|
|
O4
|
A:ILH600
|
2.3
|
30.2
|
0.5
|
|
O4
|
A:ILH600
|
2.4
|
30.9
|
0.5
|
|
C16
|
A:ILH600
|
2.8
|
25.2
|
0.5
|
|
C16
|
A:ILH600
|
2.8
|
25.9
|
0.5
|
|
C15
|
A:ILH600
|
3.2
|
23.8
|
0.5
|
|
C15
|
A:ILH600
|
3.2
|
23.1
|
0.5
|
|
CD2
|
A:LEU42
|
3.6
|
32.6
|
1.0
|
|
C18
|
A:ILH600
|
3.8
|
23.9
|
0.5
|
|
C18
|
A:ILH600
|
3.8
|
24.6
|
0.5
|
|
CD2
|
A:PHE62
|
4.1
|
35.0
|
1.0
|
|
F2
|
A:ILH600
|
4.1
|
22.9
|
0.5
|
|
F2
|
A:ILH600
|
4.2
|
22.2
|
0.5
|
|
CD2
|
A:LEU46
|
4.2
|
39.5
|
1.0
|
|
CE2
|
A:PHE62
|
4.3
|
37.2
|
1.0
|
|
C14
|
A:ILH600
|
4.3
|
22.9
|
0.5
|
|
C14
|
A:ILH600
|
4.3
|
22.2
|
0.5
|
|
CD1
|
A:LEU42
|
4.5
|
32.8
|
1.0
|
|
CG
|
A:LEU42
|
4.5
|
32.0
|
1.0
|
|
C19
|
A:ILH600
|
4.8
|
23.9
|
0.5
|
|
C19
|
A:ILH600
|
4.8
|
23.1
|
0.5
|
|
CE2
|
A:TYR38
|
4.9
|
26.5
|
1.0
|
|
Reference:
R.Baumgartner,
M.Walloschek,
M.Kralik,
A.Gotschlich,
S.Tasler,
J.Mies,
J.Leban.
Dual Binding Mode of A Novel Series of Dhodh Inhibitors. J.Med.Chem. V. 49 1239 2006.
ISSN: ISSN 0022-2623
PubMed: 16480261
DOI: 10.1021/JM0506975
Page generated: Wed Jul 31 14:23:43 2024
|
