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Fluorine in PDB 3uph: 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: 3uph 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) 19.89 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 89.970, 106.328, 134.297, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23

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 3uph). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 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: 3uph:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3uph

Go back to Fluorine Binding Sites List in 3uph
Fluorine binding site 1 out of 4 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:F578

b:32.1
occ:1.00
 F1 A:0C1578 0.0 32.1 1.0
C12 A:0C1578 1.3 28.9 1.0
C3 A:0C1578 2.3 26.5 1.0
C5 A:0C1578 2.4 28.5 1.0
O A:CYS366 3.1 25.4 1.0
C A:CYS366 3.3 25.9 1.0
OG A:SER367 3.3 29.6 1.0
CB A:SER367 3.4 21.8 1.0
O A:HOH963 3.5 32.1 1.0
O A:HOH829 3.6 28.2 1.0
C4 A:0C1578 3.6 27.3 1.0
C9 A:0C1578 3.7 27.6 1.0
N A:SER367 3.7 20.2 1.0
CA A:CYS366 3.9 23.0 1.0
C13 A:0C1578 4.1 28.2 1.0
O A:HOH709 4.1 24.7 1.0
CA A:SER367 4.2 19.7 1.0
CB A:CYS366 4.5 23.4 1.0
NH1 A:ARG386 4.8 18.4 1.0
C24 A:0C1578 4.9 25.1 1.0
N1 A:0C1578 4.9 21.3 1.0
C23 A:0C1578 4.9 41.3 1.0

Fluorine binding site 2 out of 4 in 3uph

Go back to Fluorine Binding Sites List in 3uph
Fluorine binding site 2 out of 4 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:F578

b:26.4
occ:1.00
 F2 A:0C1578 0.0 26.4 1.0
C13 A:0C1578 1.3 28.2 1.0
C4 A:0C1578 2.3 27.3 1.0
C9 A:0C1578 2.4 27.6 1.0
C24 A:0C1578 2.8 25.1 1.0
O A:HOH916 3.2 30.6 1.0
CB A:ASN316 3.2 18.1 1.0
CZ A:PHE193 3.4 21.5 1.0
O3 A:0C1578 3.6 40.8 1.0
C3 A:0C1578 3.6 26.5 1.0
O A:ASN316 3.6 20.2 1.0
C5 A:0C1578 3.6 28.5 1.0
CE1 A:PHE193 3.7 23.0 1.0
SG A:CYS366 3.8 27.5 1.0
C23 A:0C1578 4.0 41.3 1.0
ND2 A:ASN316 4.1 18.4 1.0
C12 A:0C1578 4.1 28.9 1.0
C A:ASN316 4.1 20.4 1.0
CG A:ASN316 4.1 25.4 1.0
S1 A:0C1578 4.2 41.3 1.0
CA A:ASN316 4.2 16.9 1.0
N1 A:0C1578 4.2 21.3 1.0
CE2 A:PHE193 4.5 23.5 1.0
N3 A:0C1578 4.5 31.8 1.0
CB A:ASP319 4.7 20.0 1.0
O A:HOH848 4.9 28.8 1.0
C20 A:0C1578 4.9 27.9 1.0
CD1 A:PHE193 4.9 22.8 1.0
CB A:CYS366 4.9 23.4 1.0

Fluorine binding site 3 out of 4 in 3uph

Go back to Fluorine Binding Sites List in 3uph
Fluorine binding site 3 out of 4 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
B:F577

b:31.1
occ:1.00
 F1 B:0C1577 0.0 31.1 1.0
C12 B:0C1577 1.3 25.5 1.0
C5 B:0C1577 2.4 20.9 1.0
C3 B:0C1577 2.4 24.3 1.0
O B:CYS366 3.1 23.6 1.0
OG B:SER367 3.1 34.4 1.0
C B:CYS366 3.2 26.1 1.0
CB B:SER367 3.4 26.5 1.0
C4 B:0C1577 3.6 27.4 1.0
C9 B:0C1577 3.7 22.4 1.0
N B:SER367 3.7 24.3 1.0
CA B:CYS366 3.7 23.1 1.0
O B:HOH830 3.8 30.6 1.0
C13 B:0C1577 4.1 27.3 1.0
CA B:SER367 4.1 24.3 1.0
CB B:CYS366 4.2 22.7 1.0
N1 B:0C1577 4.8 25.9 1.0
C24 B:0C1577 4.9 20.7 1.0
NH1 B:ARG386 5.0 29.7 1.0

Fluorine binding site 4 out of 4 in 3uph

Go back to Fluorine Binding Sites List in 3uph
Fluorine binding site 4 out of 4 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
B:F577

b:27.9
occ:1.00
 F2 B:0C1577 0.0 27.9 1.0
C13 B:0C1577 1.3 27.3 1.0
C9 B:0C1577 2.3 22.4 1.0
C4 B:0C1577 2.4 27.4 1.0
C24 B:0C1577 2.8 20.7 1.0
CB B:ASN316 3.1 15.8 1.0
O B:ASN316 3.5 21.8 1.0
CZ B:PHE193 3.5 19.9 1.0
C5 B:0C1577 3.6 20.9 1.0
C3 B:0C1577 3.6 24.3 1.0
O3 B:0C1577 3.7 44.6 1.0
CE1 B:PHE193 3.7 22.3 1.0
SG B:CYS366 3.8 26.0 1.0
C23 B:0C1577 3.9 47.1 1.0
C B:ASN316 4.0 21.8 1.0
CG B:ASN316 4.1 31.4 1.0
C12 B:0C1577 4.1 25.5 1.0
ND2 B:ASN316 4.1 18.6 1.0
CA B:ASN316 4.2 17.5 1.0
N1 B:0C1577 4.2 25.9 1.0
S1 B:0C1577 4.3 44.5 1.0
N3 B:0C1577 4.6 36.0 1.0
CE2 B:PHE193 4.6 20.8 1.0
CB B:ASP319 4.6 23.5 1.0
CB B:CYS366 4.8 22.7 1.0
O B:HOH785 4.9 28.5 1.0
N B:GLY317 4.9 18.5 1.0
C20 B:0C1577 4.9 33.0 1.0
CD1 B:PHE193 4.9 21.7 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 23:06:06 2024

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