Atomistry » Fluorine » PDB 2ihk-2jxr » 2ijn
Atomistry »
  Fluorine »
    PDB 2ihk-2jxr »
      2ijn »

Fluorine in PDB 2ijn: Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase

Enzymatic activity of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase

All present enzymatic activity of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase:
2.7.7.48;

Protein crystallography data

The structure of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase, PDB code: 2ijn was solved by S.Yan, N.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 500.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.507, 105.272, 126.458, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 26.1

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase (pdb code 2ijn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase, PDB code: 2ijn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 1 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9366

b:53.4
occ:1.00
 F18 A:2219366 0.0 53.4 1.0
C7 A:2219366 1.4 53.9 1.0
F20 A:2219366 2.2 52.8 1.0
F19 A:2219366 2.3 54.6 1.0
C2 A:2219366 2.4 53.6 1.0
O A:HOH9439 3.1 24.4 1.0
C3 A:2219366 3.1 52.5 1.0
C1 A:2219366 3.4 52.4 1.0
NH1 A:ARG386 4.0 26.5 1.0
OH A:TYR415 4.4 24.6 1.0
C4 A:2219366 4.4 52.8 1.0
C6 A:2219366 4.6 53.5 1.0
CE2 A:TYR415 4.8 21.9 1.0
OD1 A:ASN411 5.0 20.9 1.0

Fluorine binding site 2 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 2 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9366

b:54.6
occ:1.00
 F19 A:2219366 0.0 54.6 1.0
C7 A:2219366 1.4 53.9 1.0
F20 A:2219366 2.2 52.8 1.0
F18 A:2219366 2.3 53.4 1.0
C2 A:2219366 2.4 53.6 1.0
C3 A:2219366 2.9 52.5 1.0
NH1 A:ARG386 3.4 26.5 1.0
O A:CYS366 3.5 38.9 1.0
CB A:SER367 3.7 37.4 1.0
C1 A:2219366 3.7 52.4 1.0
OG A:SER367 3.8 38.8 1.0
C A:CYS366 4.2 39.2 1.0
C4 A:2219366 4.3 52.8 1.0
O A:HOH9439 4.3 24.4 1.0
CZ A:ARG386 4.6 24.2 1.0
OH A:TYR415 4.8 24.6 1.0
CA A:SER367 4.8 37.6 1.0
N A:SER367 4.8 38.0 1.0
C6 A:2219366 4.9 53.5 1.0

Fluorine binding site 3 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 3 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9366

b:52.8
occ:1.00
 F20 A:2219366 0.0 52.8 1.0
C7 A:2219366 1.4 53.9 1.0
F19 A:2219366 2.2 54.6 1.0
F18 A:2219366 2.2 53.4 1.0
C2 A:2219366 2.5 53.6 1.0
OH A:TYR415 2.7 24.6 1.0
NH1 A:ARG386 2.9 26.5 1.0
C1 A:2219366 3.0 52.4 1.0
O A:HOH9439 3.2 24.4 1.0
O A:CYS366 3.5 38.9 1.0
CD A:ARG386 3.7 26.7 1.0
CZ A:TYR415 3.7 24.5 1.0
C3 A:2219366 3.8 52.5 1.0
CE2 A:TYR415 3.9 21.9 1.0
OG A:SER368 3.9 31.6 1.0
CZ A:ARG386 4.0 24.2 1.0
CB A:SER367 4.2 37.4 1.0
NE A:ARG386 4.3 25.0 1.0
C6 A:2219366 4.4 53.5 1.0
C A:CYS366 4.7 39.2 1.0
O A:SER367 4.8 35.7 1.0
CG A:ARG386 4.8 27.5 1.0
C A:SER367 4.8 36.5 1.0
OG A:SER367 4.9 38.8 1.0
C4 A:2219366 5.0 52.8 1.0
CE1 A:TYR415 5.0 20.4 1.0

Fluorine binding site 4 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 4 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9366

b:54.0
occ:1.00
 F21 A:2219366 0.0 54.0 1.0
C8 A:2219366 1.4 54.7 1.0
F22 A:2219366 2.2 54.7 1.0
F23 A:2219366 2.3 55.2 1.0
C6 A:2219366 2.4 53.5 1.0
CD2 A:LEU384 3.1 27.4 1.0
C1 A:2219366 3.2 52.4 1.0
C5 A:2219366 3.4 52.9 1.0
CD A:ARG200 3.4 24.4 1.0
NE A:ARG200 3.5 27.8 1.0
OG A:SER368 3.7 31.6 1.0
CB A:CYS366 4.1 41.9 1.0
CB A:SER368 4.1 32.2 1.0
CZ A:ARG200 4.2 30.9 1.0
CG A:LEU384 4.3 24.9 1.0
OH A:TYR415 4.3 24.6 1.0
O A:HOH9415 4.4 40.3 1.0
CD1 A:LEU384 4.4 27.7 1.0
C2 A:2219366 4.5 53.6 1.0
C4 A:2219366 4.6 52.8 1.0
O A:CYS366 4.6 38.9 1.0
O A:HOH9391 4.6 25.8 1.0
NH1 A:ARG200 4.7 30.8 1.0
O A:SER365 4.8 37.8 1.0
CG A:ARG200 4.9 25.3 1.0
SG A:CYS366 4.9 46.9 1.0
NH2 A:ARG200 4.9 27.5 1.0
OH A:TYR448 5.0 24.1 1.0

Fluorine binding site 5 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 5 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9366

b:54.7
occ:1.00
 F22 A:2219366 0.0 54.7 1.0
C8 A:2219366 1.4 54.7 1.0
F21 A:2219366 2.2 54.0 1.0
F23 A:2219366 2.2 55.2 1.0
C6 A:2219366 2.4 53.5 1.0
OH A:TYR448 2.8 24.1 1.0
C5 A:2219366 2.8 52.9 1.0
O A:HOH9391 3.3 25.8 1.0
CE1 A:TYR448 3.3 26.7 1.0
CZ A:TYR448 3.5 25.1 1.0
C1 A:2219366 3.8 52.4 1.0
CD A:ARG200 3.8 24.4 1.0
CE A:MET414 4.2 30.6 1.0
C4 A:2219366 4.3 52.8 1.0
NE A:ARG200 4.4 27.8 1.0
CD2 A:LEU384 4.4 27.4 1.0
CD1 A:TYR448 4.6 24.6 1.0
NH1 A:ARG200 4.6 30.8 1.0
CZ A:ARG200 4.8 30.9 1.0
CE2 A:TYR448 4.9 22.6 1.0
C2 A:2219366 5.0 53.6 1.0
CG A:ARG200 5.0 25.3 1.0
ND2 A:ASN316 5.0 28.7 1.0

Fluorine binding site 6 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 6 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9366

b:55.2
occ:1.00
 F23 A:2219366 0.0 55.2 1.0
C8 A:2219366 1.4 54.7 1.0
F22 A:2219366 2.2 54.7 1.0
F21 A:2219366 2.3 54.0 1.0
C6 A:2219366 2.4 53.5 1.0
C1 A:2219366 3.0 52.4 1.0
CD2 A:LEU384 3.3 27.4 1.0
CE A:MET414 3.3 30.6 1.0
C5 A:2219366 3.7 52.9 1.0
OH A:TYR415 3.9 24.6 1.0
CG A:PRO197 4.1 28.0 1.0
OH A:TYR448 4.4 24.1 1.0
C2 A:2219366 4.4 53.6 1.0
CZ A:TYR415 4.4 24.5 1.0
CB A:PRO197 4.5 27.2 1.0
CE1 A:TYR448 4.5 26.7 1.0
OG A:SER368 4.7 31.6 1.0
CE1 A:TYR415 4.7 20.4 1.0
CG A:LEU384 4.7 24.9 1.0
CA A:PRO197 4.7 27.0 1.0
C4 A:2219366 4.9 52.8 1.0
CB A:MET414 4.9 23.7 1.0
CD A:ARG200 4.9 24.4 1.0
SD A:MET414 4.9 33.8 1.0
CZ A:TYR448 4.9 25.1 1.0

Fluorine binding site 7 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 7 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F9366

b:51.5
occ:1.00
 F18 B:2219366 0.0 51.5 1.0
C7 B:2219366 1.4 49.9 1.0
F20 B:2219366 2.2 48.4 1.0
F19 B:2219366 2.3 50.7 1.0
C2 B:2219366 2.4 48.6 1.0
C3 B:2219366 3.1 46.2 1.0
O B:HOH9473 3.1 28.9 1.0
C1 B:2219366 3.4 46.8 1.0
NH1 B:ARG386 3.8 23.2 1.0
O B:HOH9493 4.3 30.1 1.0
C4 B:2219366 4.4 46.4 1.0
OH B:TYR415 4.5 20.7 1.0
C6 B:2219366 4.7 46.7 1.0
CE2 B:TYR415 5.0 19.5 1.0

Fluorine binding site 8 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 8 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F9366

b:50.7
occ:1.00
 F19 B:2219366 0.0 50.7 1.0
C7 B:2219366 1.4 49.9 1.0
F20 B:2219366 2.2 48.4 1.0
F18 B:2219366 2.3 51.5 1.0
C2 B:2219366 2.4 48.6 1.0
C3 B:2219366 2.9 46.2 1.0
NH1 B:ARG386 3.2 23.2 1.0
O B:CYS366 3.5 33.3 1.0
CB B:SER367 3.6 35.5 1.0
C1 B:2219366 3.7 46.8 1.0
OG B:SER367 3.9 37.7 1.0
O B:HOH9496 4.0 42.1 1.0
C B:CYS366 4.3 35.6 1.0
O B:HOH9473 4.3 28.9 1.0
C4 B:2219366 4.3 46.4 1.0
CZ B:ARG386 4.4 21.8 1.0
CA B:SER367 4.7 35.0 1.0
N B:SER367 4.8 35.6 1.0
OH B:TYR415 4.8 20.7 1.0
C6 B:2219366 4.9 46.7 1.0

Fluorine binding site 9 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 9 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F9366

b:48.4
occ:1.00
 F20 B:2219366 0.0 48.4 1.0
C7 B:2219366 1.4 49.9 1.0
F19 B:2219366 2.2 50.7 1.0
F18 B:2219366 2.2 51.5 1.0
C2 B:2219366 2.5 48.6 1.0
NH1 B:ARG386 2.7 23.2 1.0
OH B:TYR415 2.8 20.7 1.0
C1 B:2219366 3.0 46.8 1.0
O B:HOH9473 3.2 28.9 1.0
CD B:ARG386 3.6 22.7 1.0
O B:CYS366 3.8 33.3 1.0
CZ B:TYR415 3.8 21.1 1.0
C3 B:2219366 3.8 46.2 1.0
CZ B:ARG386 3.8 21.8 1.0
OG B:SER368 3.9 31.0 1.0
CE2 B:TYR415 3.9 19.5 1.0
NE B:ARG386 4.2 21.9 1.0
CB B:SER367 4.3 35.5 1.0
C6 B:2219366 4.4 46.7 1.0
O B:SER367 4.6 34.5 1.0
CG B:ARG386 4.8 25.8 1.0
C B:CYS366 4.9 35.6 1.0
C B:SER367 4.9 33.9 1.0
NH2 B:ARG386 5.0 21.8 1.0
C4 B:2219366 5.0 46.4 1.0

Fluorine binding site 10 out of 12 in 2ijn

Go back to Fluorine Binding Sites List in 2ijn
Fluorine binding site 10 out of 12 in the Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F9366

b:45.4
occ:1.00
 F21 B:2219366 0.0 45.4 1.0
C8 B:2219366 1.4 46.8 1.0
F22 B:2219366 2.2 47.5 1.0
F23 B:2219366 2.3 47.7 1.0
C6 B:2219366 2.4 46.7 1.0
C1 B:2219366 3.1 46.8 1.0
CD2 B:LEU384 3.2 27.1 1.0
C5 B:2219366 3.3 45.7 1.0
CD B:ARG200 3.4 24.4 1.0
NE B:ARG200 3.6 25.3 1.0
OG B:SER368 3.7 31.0 1.0
CB B:SER368 4.0 29.8 1.0
CB B:CYS366 4.0 37.8 1.0
CZ B:ARG200 4.2 26.7 1.0
CG B:LEU384 4.3 24.8 1.0
OH B:TYR415 4.4 20.7 1.0
C2 B:2219366 4.5 48.6 1.0
O B:CYS366 4.5 33.3 1.0
CD1 B:LEU384 4.5 23.3 1.0
C4 B:2219366 4.6 46.4 1.0
O B:HOH9411 4.6 25.3 1.0
NH1 B:ARG200 4.7 23.6 1.0
O B:SER365 4.8 35.8 1.0
SG B:CYS366 4.9 42.1 1.0
CG B:ARG200 4.9 26.0 1.0
NH2 B:ARG200 5.0 23.7 1.0

Reference:

S.Yan, T.Appleby, E.Gunic, J.H.Shim, T.Tasu, H.Kim, F.Rong, H.Chen, R.Hamatake, J.Z.Wu, Z.Hong, N.Yao. Isothiazoles As Active-Site Inhibitors of Hcv NS5B Polymerase Bioorg.Med.Chem.Lett. V. 17 28 2007.
ISSN: ISSN 0960-894X
PubMed: 17049853
DOI: 10.1016/J.BMCL.2006.10.002
Page generated: Wed Jul 31 14:54:33 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy