Fluorine in PDB 3upi: Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Enzymatic activity of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
All present enzymatic activity of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors:
2.7.7.48;
Protein crystallography data
The structure of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors, PDB code: 3upi
was solved by
F.Velazquez,
S.Venkataraman,
C.A.Lesburg,
J.S.Duca,
S.B.Rosenblum,
J.A.Kozlowski,
F.G.Njoroge,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
2.00
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.816,
106.538,
134.274,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
18.9 /
23.5
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
(pdb code 3upi). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors, PDB code: 3upi:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 1 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F587
b:44.3
occ:0.50
|
F1
|
A:0C2587
|
0.0
|
44.3
|
0.5
|
F1
|
A:0C2587
|
0.1
|
44.9
|
0.5
|
C12
|
A:0C2587
|
1.3
|
42.8
|
0.5
|
C12
|
A:0C2587
|
1.4
|
43.7
|
0.5
|
C5
|
A:0C2587
|
2.3
|
41.8
|
0.5
|
C3
|
A:0C2587
|
2.4
|
41.8
|
0.5
|
C3
|
A:0C2587
|
2.4
|
42.7
|
0.5
|
C5
|
A:0C2587
|
2.4
|
42.9
|
0.5
|
OG
|
A:SER367
|
3.1
|
45.2
|
1.0
|
O
|
A:CYS366
|
3.1
|
34.0
|
1.0
|
C
|
A:CYS366
|
3.2
|
36.0
|
1.0
|
CB
|
A:SER367
|
3.4
|
36.7
|
1.0
|
C4
|
A:0C2587
|
3.6
|
41.7
|
0.5
|
N
|
A:SER367
|
3.6
|
33.2
|
1.0
|
C9
|
A:0C2587
|
3.6
|
39.6
|
0.5
|
C4
|
A:0C2587
|
3.6
|
42.6
|
0.5
|
CA
|
A:CYS366
|
3.7
|
32.6
|
1.0
|
C9
|
A:0C2587
|
3.7
|
41.0
|
0.5
|
O
|
A:HOH630
|
3.7
|
52.4
|
1.0
|
O
|
A:HOH964
|
4.1
|
42.3
|
1.0
|
C13
|
A:0C2587
|
4.1
|
40.4
|
0.5
|
C13
|
A:0C2587
|
4.1
|
41.4
|
0.5
|
CA
|
A:SER367
|
4.2
|
33.2
|
1.0
|
O
|
A:HOH780
|
4.2
|
35.9
|
1.0
|
CB
|
A:CYS366
|
4.3
|
32.7
|
1.0
|
OD2
|
A:ASP319
|
4.8
|
39.7
|
1.0
|
C25
|
A:0C2587
|
4.9
|
34.8
|
0.5
|
N1
|
A:0C2587
|
5.0
|
32.6
|
0.5
|
N
|
A:CYS366
|
5.0
|
33.7
|
1.0
|
C25
|
A:0C2587
|
5.0
|
36.7
|
0.5
|
|
Fluorine binding site 2 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 2 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F587
b:44.9
occ:0.50
|
F1
|
A:0C2587
|
0.0
|
44.9
|
0.5
|
F1
|
A:0C2587
|
0.1
|
44.3
|
0.5
|
C12
|
A:0C2587
|
1.3
|
42.8
|
0.5
|
C12
|
A:0C2587
|
1.3
|
43.7
|
0.5
|
C5
|
A:0C2587
|
2.3
|
41.8
|
0.5
|
C5
|
A:0C2587
|
2.4
|
42.9
|
0.5
|
C3
|
A:0C2587
|
2.4
|
41.8
|
0.5
|
C3
|
A:0C2587
|
2.4
|
42.7
|
0.5
|
O
|
A:CYS366
|
3.1
|
34.0
|
1.0
|
OG
|
A:SER367
|
3.1
|
45.2
|
1.0
|
C
|
A:CYS366
|
3.2
|
36.0
|
1.0
|
CB
|
A:SER367
|
3.5
|
36.7
|
1.0
|
C9
|
A:0C2587
|
3.6
|
39.6
|
0.5
|
C4
|
A:0C2587
|
3.6
|
41.7
|
0.5
|
C4
|
A:0C2587
|
3.6
|
42.6
|
0.5
|
C9
|
A:0C2587
|
3.6
|
41.0
|
0.5
|
N
|
A:SER367
|
3.6
|
33.2
|
1.0
|
CA
|
A:CYS366
|
3.7
|
32.6
|
1.0
|
O
|
A:HOH630
|
3.8
|
52.4
|
1.0
|
O
|
A:HOH964
|
4.0
|
42.3
|
1.0
|
C13
|
A:0C2587
|
4.1
|
40.4
|
0.5
|
C13
|
A:0C2587
|
4.1
|
41.4
|
0.5
|
O
|
A:HOH780
|
4.2
|
35.9
|
1.0
|
CA
|
A:SER367
|
4.2
|
33.2
|
1.0
|
CB
|
A:CYS366
|
4.2
|
32.7
|
1.0
|
OD2
|
A:ASP319
|
4.8
|
39.7
|
1.0
|
C25
|
A:0C2587
|
4.9
|
34.8
|
0.5
|
N1
|
A:0C2587
|
4.9
|
32.6
|
0.5
|
C25
|
A:0C2587
|
4.9
|
36.7
|
0.5
|
N1
|
A:0C2587
|
5.0
|
35.5
|
0.5
|
N
|
A:CYS366
|
5.0
|
33.7
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 3 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F587
b:39.2
occ:0.50
|
F2
|
A:0C2587
|
0.0
|
39.2
|
0.5
|
F2
|
A:0C2587
|
0.1
|
40.0
|
0.5
|
C13
|
A:0C2587
|
1.3
|
41.4
|
0.5
|
C13
|
A:0C2587
|
1.3
|
40.4
|
0.5
|
C4
|
A:0C2587
|
2.3
|
42.6
|
0.5
|
C9
|
A:0C2587
|
2.3
|
41.0
|
0.5
|
C4
|
A:0C2587
|
2.4
|
41.7
|
0.5
|
C9
|
A:0C2587
|
2.4
|
39.6
|
0.5
|
C25
|
A:0C2587
|
2.8
|
34.8
|
0.5
|
C25
|
A:0C2587
|
2.8
|
36.7
|
0.5
|
CB
|
A:ASN316
|
3.0
|
24.9
|
1.0
|
O
|
A:HOH696
|
3.1
|
54.8
|
1.0
|
O
|
A:ASN316
|
3.3
|
31.3
|
1.0
|
CZ
|
A:PHE193
|
3.4
|
30.1
|
1.0
|
C3
|
A:0C2587
|
3.6
|
42.7
|
0.5
|
C5
|
A:0C2587
|
3.6
|
42.9
|
0.5
|
C3
|
A:0C2587
|
3.6
|
41.8
|
0.5
|
C5
|
A:0C2587
|
3.6
|
41.8
|
0.5
|
C24
|
A:0C2587
|
3.7
|
30.9
|
0.5
|
CE1
|
A:PHE193
|
3.7
|
32.2
|
1.0
|
C
|
A:ASN316
|
3.8
|
31.7
|
1.0
|
SG
|
A:CYS366
|
3.9
|
36.5
|
1.0
|
N3
|
A:0C2587
|
4.0
|
31.0
|
0.5
|
CG
|
A:ASN316
|
4.0
|
31.2
|
1.0
|
CA
|
A:ASN316
|
4.0
|
26.0
|
1.0
|
C12
|
A:0C2587
|
4.1
|
43.7
|
0.5
|
ND2
|
A:ASN316
|
4.1
|
27.5
|
1.0
|
C12
|
A:0C2587
|
4.1
|
42.8
|
0.5
|
N1
|
A:0C2587
|
4.2
|
32.6
|
0.5
|
N1
|
A:0C2587
|
4.2
|
35.5
|
0.5
|
O3
|
A:0C2587
|
4.3
|
23.5
|
0.5
|
CE2
|
A:PHE193
|
4.4
|
30.5
|
1.0
|
S1
|
A:0C2587
|
4.4
|
29.1
|
0.5
|
CB
|
A:ASP319
|
4.5
|
33.3
|
1.0
|
O2
|
A:0C2587
|
4.7
|
36.9
|
0.5
|
N
|
A:GLY317
|
4.8
|
28.6
|
1.0
|
O
|
A:HOH915
|
4.8
|
40.6
|
1.0
|
CD1
|
A:PHE193
|
4.9
|
31.3
|
1.0
|
CB
|
A:CYS366
|
5.0
|
32.7
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 4 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F587
b:40.0
occ:0.50
|
F2
|
A:0C2587
|
0.0
|
40.0
|
0.5
|
F2
|
A:0C2587
|
0.1
|
39.2
|
0.5
|
C13
|
A:0C2587
|
1.3
|
41.4
|
0.5
|
C13
|
A:0C2587
|
1.4
|
40.4
|
0.5
|
C4
|
A:0C2587
|
2.4
|
42.6
|
0.5
|
C9
|
A:0C2587
|
2.4
|
41.0
|
0.5
|
C9
|
A:0C2587
|
2.4
|
39.6
|
0.5
|
C4
|
A:0C2587
|
2.4
|
41.7
|
0.5
|
C25
|
A:0C2587
|
2.8
|
34.8
|
0.5
|
C25
|
A:0C2587
|
2.8
|
36.7
|
0.5
|
O
|
A:HOH696
|
3.0
|
54.8
|
1.0
|
CB
|
A:ASN316
|
3.1
|
24.9
|
1.0
|
CZ
|
A:PHE193
|
3.3
|
30.1
|
1.0
|
O
|
A:ASN316
|
3.4
|
31.3
|
1.0
|
C24
|
A:0C2587
|
3.6
|
30.9
|
0.5
|
C3
|
A:0C2587
|
3.6
|
42.7
|
0.5
|
C5
|
A:0C2587
|
3.6
|
42.9
|
0.5
|
CE1
|
A:PHE193
|
3.6
|
32.2
|
1.0
|
C5
|
A:0C2587
|
3.7
|
41.8
|
0.5
|
C3
|
A:0C2587
|
3.7
|
41.8
|
0.5
|
C
|
A:ASN316
|
3.8
|
31.7
|
1.0
|
N3
|
A:0C2587
|
3.9
|
31.0
|
0.5
|
SG
|
A:CYS366
|
3.9
|
36.5
|
1.0
|
CG
|
A:ASN316
|
4.0
|
31.2
|
1.0
|
CA
|
A:ASN316
|
4.0
|
26.0
|
1.0
|
ND2
|
A:ASN316
|
4.1
|
27.5
|
1.0
|
C12
|
A:0C2587
|
4.1
|
43.7
|
0.5
|
C12
|
A:0C2587
|
4.1
|
42.8
|
0.5
|
O3
|
A:0C2587
|
4.2
|
23.5
|
0.5
|
N1
|
A:0C2587
|
4.2
|
35.5
|
0.5
|
N1
|
A:0C2587
|
4.2
|
32.6
|
0.5
|
S1
|
A:0C2587
|
4.3
|
29.1
|
0.5
|
CE2
|
A:PHE193
|
4.3
|
30.5
|
1.0
|
CB
|
A:ASP319
|
4.6
|
33.3
|
1.0
|
O2
|
A:0C2587
|
4.6
|
36.9
|
0.5
|
O
|
A:HOH915
|
4.7
|
40.6
|
1.0
|
N
|
A:GLY317
|
4.8
|
28.6
|
1.0
|
CD1
|
A:PHE193
|
4.9
|
31.3
|
1.0
|
C20
|
A:0C2587
|
5.0
|
31.4
|
0.5
|
|
Fluorine binding site 5 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 5 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F586
b:39.5
occ:0.50
|
F1
|
B:0C2586
|
0.0
|
39.5
|
0.5
|
F1
|
B:0C2586
|
0.3
|
45.3
|
0.5
|
C12
|
B:0C2586
|
1.3
|
38.3
|
0.5
|
C12
|
B:0C2586
|
1.6
|
43.1
|
0.5
|
C5
|
B:0C2586
|
2.3
|
36.8
|
0.5
|
C3
|
B:0C2586
|
2.4
|
37.6
|
0.5
|
C5
|
B:0C2586
|
2.4
|
41.5
|
0.5
|
C3
|
B:0C2586
|
2.7
|
42.4
|
0.5
|
OG
|
B:SER367
|
3.1
|
44.3
|
1.0
|
O
|
B:CYS366
|
3.1
|
36.6
|
1.0
|
C
|
B:CYS366
|
3.1
|
37.6
|
1.0
|
CB
|
B:SER367
|
3.3
|
37.8
|
1.0
|
O
|
B:HOH4004
|
3.5
|
42.2
|
1.0
|
N
|
B:SER367
|
3.6
|
34.9
|
1.0
|
C9
|
B:0C2586
|
3.6
|
36.3
|
0.5
|
C4
|
B:0C2586
|
3.6
|
38.2
|
0.5
|
CA
|
B:CYS366
|
3.7
|
34.7
|
1.0
|
C9
|
B:0C2586
|
3.8
|
40.8
|
0.5
|
C4
|
B:0C2586
|
3.9
|
42.5
|
0.5
|
CA
|
B:SER367
|
4.1
|
35.4
|
1.0
|
C13
|
B:0C2586
|
4.1
|
37.4
|
0.5
|
O
|
B:HOH670
|
4.1
|
38.7
|
1.0
|
CB
|
B:CYS366
|
4.3
|
34.0
|
1.0
|
C13
|
B:0C2586
|
4.3
|
42.1
|
0.5
|
N1
|
B:0C2586
|
4.9
|
36.1
|
0.5
|
C25
|
B:0C2586
|
4.9
|
34.9
|
0.5
|
N1
|
B:0C2586
|
4.9
|
39.1
|
0.5
|
NH1
|
B:ARG386
|
5.0
|
41.3
|
1.0
|
C25
|
B:0C2586
|
5.0
|
38.8
|
0.5
|
|
Fluorine binding site 6 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 6 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F586
b:45.3
occ:0.50
|
F1
|
B:0C2586
|
0.0
|
45.3
|
0.5
|
F1
|
B:0C2586
|
0.3
|
39.5
|
0.5
|
C12
|
B:0C2586
|
1.1
|
38.3
|
0.5
|
C12
|
B:0C2586
|
1.3
|
43.1
|
0.5
|
C3
|
B:0C2586
|
2.1
|
37.6
|
0.5
|
C5
|
B:0C2586
|
2.3
|
36.8
|
0.5
|
C5
|
B:0C2586
|
2.3
|
41.5
|
0.5
|
C3
|
B:0C2586
|
2.4
|
42.4
|
0.5
|
OG
|
B:SER367
|
3.1
|
44.3
|
1.0
|
C
|
B:CYS366
|
3.2
|
37.6
|
1.0
|
O
|
B:CYS366
|
3.2
|
36.6
|
1.0
|
C4
|
B:0C2586
|
3.4
|
38.2
|
0.5
|
CB
|
B:SER367
|
3.5
|
37.8
|
1.0
|
C9
|
B:0C2586
|
3.5
|
36.3
|
0.5
|
N
|
B:SER367
|
3.6
|
34.9
|
1.0
|
CA
|
B:CYS366
|
3.6
|
34.7
|
1.0
|
C4
|
B:0C2586
|
3.6
|
42.5
|
0.5
|
C9
|
B:0C2586
|
3.6
|
40.8
|
0.5
|
O
|
B:HOH4004
|
3.7
|
42.2
|
1.0
|
C13
|
B:0C2586
|
3.9
|
37.4
|
0.5
|
C13
|
B:0C2586
|
4.1
|
42.1
|
0.5
|
CA
|
B:SER367
|
4.2
|
35.4
|
1.0
|
CB
|
B:CYS366
|
4.2
|
34.0
|
1.0
|
O
|
B:HOH670
|
4.5
|
38.7
|
1.0
|
C25
|
B:0C2586
|
4.8
|
34.9
|
0.5
|
OD2
|
B:ASP319
|
4.8
|
46.0
|
1.0
|
N1
|
B:0C2586
|
4.9
|
36.1
|
0.5
|
N
|
B:CYS366
|
4.9
|
35.2
|
1.0
|
C25
|
B:0C2586
|
4.9
|
38.8
|
0.5
|
N1
|
B:0C2586
|
4.9
|
39.1
|
0.5
|
O
|
B:HOH618
|
5.0
|
51.6
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 7 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F586
b:38.2
occ:0.50
|
F2
|
B:0C2586
|
0.0
|
38.2
|
0.5
|
F2
|
B:0C2586
|
0.2
|
44.5
|
0.5
|
C13
|
B:0C2586
|
1.1
|
42.1
|
0.5
|
C13
|
B:0C2586
|
1.3
|
37.4
|
0.5
|
C9
|
B:0C2586
|
2.2
|
40.8
|
0.5
|
C4
|
B:0C2586
|
2.2
|
42.5
|
0.5
|
C4
|
B:0C2586
|
2.4
|
38.2
|
0.5
|
C9
|
B:0C2586
|
2.4
|
36.3
|
0.5
|
C25
|
B:0C2586
|
2.7
|
38.8
|
0.5
|
C25
|
B:0C2586
|
2.8
|
34.9
|
0.5
|
O
|
B:ASN316
|
3.3
|
29.2
|
1.0
|
CB
|
B:ASN316
|
3.3
|
26.1
|
1.0
|
C5
|
B:0C2586
|
3.4
|
41.5
|
0.5
|
C3
|
B:0C2586
|
3.4
|
42.4
|
0.5
|
C24
|
B:0C2586
|
3.5
|
36.4
|
0.5
|
CZ
|
B:PHE193
|
3.6
|
29.0
|
1.0
|
C5
|
B:0C2586
|
3.6
|
36.8
|
0.5
|
C3
|
B:0C2586
|
3.6
|
37.6
|
0.5
|
CE1
|
B:PHE193
|
3.8
|
31.8
|
1.0
|
C
|
B:ASN316
|
3.9
|
30.7
|
1.0
|
C12
|
B:0C2586
|
3.9
|
43.1
|
0.5
|
N3
|
B:0C2586
|
3.9
|
35.3
|
0.5
|
SG
|
B:CYS366
|
4.0
|
37.1
|
1.0
|
C12
|
B:0C2586
|
4.1
|
38.3
|
0.5
|
N1
|
B:0C2586
|
4.1
|
39.1
|
0.5
|
CA
|
B:ASN316
|
4.2
|
26.7
|
1.0
|
N1
|
B:0C2586
|
4.2
|
36.1
|
0.5
|
CG
|
B:ASN316
|
4.2
|
31.1
|
1.0
|
ND2
|
B:ASN316
|
4.3
|
29.7
|
1.0
|
S1
|
B:0C2586
|
4.3
|
35.8
|
0.5
|
O3
|
B:0C2586
|
4.4
|
35.5
|
0.5
|
CB
|
B:ASP319
|
4.5
|
32.0
|
1.0
|
O2
|
B:0C2586
|
4.6
|
38.8
|
0.5
|
CE2
|
B:PHE193
|
4.7
|
30.7
|
1.0
|
O
|
B:HOH839
|
4.8
|
44.2
|
1.0
|
N
|
B:GLY317
|
4.8
|
28.2
|
1.0
|
C20
|
B:0C2586
|
4.9
|
39.7
|
0.5
|
C14
|
B:0C2586
|
5.0
|
39.6
|
0.5
|
CB
|
B:CYS366
|
5.0
|
34.0
|
1.0
|
C20
|
B:0C2586
|
5.0
|
36.7
|
0.5
|
|
Fluorine binding site 8 out
of 8 in 3upi
Go back to
Fluorine Binding Sites List in 3upi
Fluorine binding site 8 out
of 8 in the Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Synthesis of Novel 4,5-Dihydrofurano Indoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F586
b:44.5
occ:0.50
|
F2
|
B:0C2586
|
0.0
|
44.5
|
0.5
|
F2
|
B:0C2586
|
0.2
|
38.2
|
0.5
|
C13
|
B:0C2586
|
1.3
|
42.1
|
0.5
|
C13
|
B:0C2586
|
1.6
|
37.4
|
0.5
|
C4
|
B:0C2586
|
2.4
|
42.5
|
0.5
|
C9
|
B:0C2586
|
2.4
|
40.8
|
0.5
|
C4
|
B:0C2586
|
2.5
|
38.2
|
0.5
|
C9
|
B:0C2586
|
2.6
|
36.3
|
0.5
|
C25
|
B:0C2586
|
2.8
|
38.8
|
0.5
|
C25
|
B:0C2586
|
2.9
|
34.9
|
0.5
|
O
|
B:ASN316
|
3.2
|
29.2
|
1.0
|
CB
|
B:ASN316
|
3.2
|
26.1
|
1.0
|
CZ
|
B:PHE193
|
3.4
|
29.0
|
1.0
|
C24
|
B:0C2586
|
3.5
|
36.4
|
0.5
|
C5
|
B:0C2586
|
3.6
|
41.5
|
0.5
|
C3
|
B:0C2586
|
3.6
|
42.4
|
0.5
|
CE1
|
B:PHE193
|
3.6
|
31.8
|
1.0
|
C
|
B:ASN316
|
3.7
|
30.7
|
1.0
|
C5
|
B:0C2586
|
3.8
|
36.8
|
0.5
|
C3
|
B:0C2586
|
3.8
|
37.6
|
0.5
|
N3
|
B:0C2586
|
4.0
|
35.3
|
0.5
|
CA
|
B:ASN316
|
4.1
|
26.7
|
1.0
|
C12
|
B:0C2586
|
4.1
|
43.1
|
0.5
|
SG
|
B:CYS366
|
4.1
|
37.1
|
1.0
|
CG
|
B:ASN316
|
4.2
|
31.1
|
1.0
|
N1
|
B:0C2586
|
4.2
|
39.1
|
0.5
|
ND2
|
B:ASN316
|
4.3
|
29.7
|
1.0
|
C12
|
B:0C2586
|
4.3
|
38.3
|
0.5
|
O3
|
B:0C2586
|
4.3
|
35.5
|
0.5
|
S1
|
B:0C2586
|
4.3
|
35.8
|
0.5
|
N1
|
B:0C2586
|
4.4
|
36.1
|
0.5
|
CE2
|
B:PHE193
|
4.5
|
30.7
|
1.0
|
O
|
B:HOH839
|
4.6
|
44.2
|
1.0
|
CB
|
B:ASP319
|
4.6
|
32.0
|
1.0
|
O2
|
B:0C2586
|
4.6
|
38.8
|
0.5
|
N
|
B:GLY317
|
4.6
|
28.2
|
1.0
|
CD1
|
B:PHE193
|
4.9
|
31.4
|
1.0
|
|
Reference:
F.Velazquez,
S.Venkatraman,
C.A.Lesburg,
J.Duca,
S.B.Rosenblum,
J.A.Kozlowski,
F.G.Njoroge.
Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation As Hcv NS5B Polymerase Inhibitors. Org.Lett. V. 14 556 2012.
ISSN: ISSN 1523-7060
PubMed: 22220815
DOI: 10.1021/OL203177G
Page generated: Wed Jul 31 23:06:09 2024
|