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Fluorine in PDB 3igv: Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor

Enzymatic activity of Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor, PDB code: 3igv was solved by Q.Zhao, R.E.Showalter, Q.Han, C.R.Kissinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.55 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.911, 107.217, 126.214, 90.00, 90.00, 90.00
R / Rfree (%) 24.5 / 30.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor (pdb code 3igv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor, PDB code: 3igv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3igv

Go back to Fluorine Binding Sites List in 3igv
Fluorine binding site 1 out of 2 in the Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F579

b:42.5
occ:1.00
F33 A:B80579 0.0 42.5 1.0
C11 A:B80579 1.3 41.7 1.0
C5 A:B80579 2.4 41.5 1.0
C6 A:B80579 2.4 40.5 1.0
CA A:PRO197 3.0 45.0 1.0
CD1 A:LEU384 3.4 47.8 1.0
CD A:ARG200 3.6 43.2 1.0
CB A:PRO197 3.6 44.7 1.0
C1 A:B80579 3.6 40.9 1.0
C2 A:B80579 3.6 40.6 1.0
N A:PRO197 3.7 45.0 1.0
CG A:PRO197 3.8 45.1 1.0
OH A:TYR448 3.9 45.6 1.0
CB A:ARG200 3.9 43.6 1.0
C8 A:B80579 4.1 41.4 1.0
CE A:MET414 4.1 45.5 1.0
C A:PRO197 4.1 44.7 1.0
O A:PRO197 4.2 44.7 1.0
C A:SER196 4.2 45.2 1.0
CD A:PRO197 4.2 44.9 1.0
O A:SER196 4.3 45.4 1.0
CG A:ARG200 4.3 43.2 1.0
NE A:ARG200 4.6 41.8 1.0
CG A:LEU384 4.7 46.9 1.0

Fluorine binding site 2 out of 2 in 3igv

Go back to Fluorine Binding Sites List in 3igv
Fluorine binding site 2 out of 2 in the Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hcv NS5B Polymerase with A Novel Monocyclic Dihydro-Pyridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F579

b:41.2
occ:1.00
F33 B:B80579 0.0 41.2 1.0
C11 B:B80579 1.3 40.4 1.0
C5 B:B80579 2.4 40.2 1.0
C6 B:B80579 2.4 40.2 1.0
CA B:PRO197 3.1 43.2 1.0
CD1 B:LEU384 3.3 42.0 1.0
CD B:ARG200 3.5 43.3 1.0
C1 B:B80579 3.6 40.7 1.0
C2 B:B80579 3.6 39.0 1.0
CB B:PRO197 3.7 42.8 1.0
N B:PRO197 3.8 43.6 1.0
CG B:PRO197 3.9 43.0 1.0
CB B:ARG200 3.9 44.6 1.0
O B:PRO197 4.1 43.2 1.0
C8 B:B80579 4.1 39.5 1.0
C B:PRO197 4.1 43.4 1.0
CE B:MET414 4.2 45.4 1.0
OH B:TYR448 4.2 46.7 1.0
CG B:ARG200 4.3 43.6 1.0
C B:SER196 4.4 44.0 1.0
CD B:PRO197 4.4 43.5 1.0
O B:SER196 4.4 44.3 1.0
CG B:LEU384 4.6 42.5 1.0
NE B:ARG200 4.6 41.6 1.0
CB B:LEU384 4.8 41.8 1.0

Reference:

D.A.Ellis, J.K.Blazel, C.V.Tran, F.Ruebsam, D.E.Murphy, L.S.Li, J.Zhao, Y.Zhou, H.M.Mcguire, A.X.Xiang, S.E.Webber, Q.Zhao, Q.Han, C.R.Kissinger, M.Lardy, A.Gobbi, R.E.Showalter, A.M.Shah, M.Tsan, R.A.Patel, L.A.Lebrun, R.Kamran, D.M.Bartkowski, T.G.Nolan, D.A.Norris, M.V.Sergeeva, L.Kirkovsky. 5,5'- and 6,6'-Dialkyl-5,6-Dihydro-1H-Pyridin-2- Ones As Potent Inhibitors of Hcv NS5B Polymerase. Bioorg.Med.Chem.Lett. V. 19 6047 2009.
ISSN: ISSN 0960-894X
PubMed: 19796938
DOI: 10.1016/J.BMCL.2009.09.051
Page generated: Sun Dec 13 11:48:27 2020

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