Fluorine in PDB 3h2l: Crystal Structure of Hcv NS5B Polymerase in Complex with A Novel Bicyclic Dihydro-Pyridinone Inhibitor

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

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with A Novel Bicyclic Dihydro-Pyridinone Inhibitor, PDB code: 3h2l was solved by Q.Han, R.E.Showalter, Q.Zhou, C.R.Kissinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.50 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.548, 106.908, 126.575, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.8

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS5B Polymerase in Complex with A Novel Bicyclic Dihydro-Pyridinone Inhibitor (pdb code 3h2l). 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 in Complex with A Novel Bicyclic Dihydro-Pyridinone Inhibitor, PDB code: 3h2l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with A Novel Bicyclic 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 in Complex with A Novel Bicyclic Dihydro-Pyridinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.7 occ:1.00 F34 A:YAK601 0.0 38.7 1.0 C11 A:YAK601 1.3 38.1 1.0 C6 A:YAK601 2.4 37.9 1.0 C5 A:YAK601 2.4 37.8 1.0 CA A:PRO197 2.9 34.8 1.0 CD1 A:LEU384 3.2 32.4 1.0 CB A:PRO197 3.4 34.0 1.0 CD A:ARG200 3.6 34.4 1.0 C2 A:YAK601 3.6 38.2 1.0 C1 A:YAK601 3.7 39.2 1.0 N A:PRO197 3.7 34.1 1.0 CG A:PRO197 3.7 32.8 1.0 CB A:ARG200 4.0 32.1 1.0 C A:PRO197 4.0 36.5 1.0 O A:PRO197 4.0 37.7 1.0 C8 A:YAK601 4.1 38.1 1.0 O A:SER196 4.2 31.0 1.0 C A:SER196 4.3 33.1 1.0 CD A:PRO197 4.3 33.9 1.0 CG A:ARG200 4.3 32.0 1.0 OH A:TYR448 4.4 29.8 1.0 CG A:LEU384 4.6 34.8 1.0 NE A:ARG200 4.7 32.0 1.0 CB A:LEU384 4.8 34.5 1.0 CE A:MET414 4.8 37.0 1.0 O A:HOH754 4.9 41.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with A Novel Bicyclic 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 in Complex with A Novel Bicyclic Dihydro-Pyridinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:41.6 occ:1.00 F34 B:YAK601 0.0 41.6 1.0 C11 B:YAK601 1.3 41.1 1.0 C6 B:YAK601 2.3 42.7 1.0 C5 B:YAK601 2.4 40.5 1.0 CA B:PRO197 3.0 30.6 1.0 CD1 B:LEU384 3.2 39.3 1.0 CB B:PRO197 3.4 29.8 1.0 C2 B:YAK601 3.6 42.7 1.0 CD B:ARG200 3.6 32.3 1.0 C1 B:YAK601 3.6 42.0 1.0 CG B:PRO197 3.8 30.3 1.0 N B:PRO197 3.8 29.8 1.0 CB B:ARG200 4.0 33.9 1.0 C8 B:YAK601 4.1 41.4 1.0 C B:PRO197 4.1 33.3 1.0 O B:PRO197 4.1 34.2 1.0 OH B:TYR448 4.2 31.9 1.0 O B:SER196 4.3 25.6 1.0 CG B:ARG200 4.4 32.0 1.0 C B:SER196 4.4 28.1 1.0 CD B:PRO197 4.4 29.3 1.0 CG B:LEU384 4.6 37.8 1.0 CE B:MET414 4.7 39.3 1.0 NE B:ARG200 4.7 33.1 1.0 CB B:LEU384 4.9 35.5 1.0

F.Ruebsam, D.E.Murphy, C.V.Tran, L.S.Li, J.Zhao, P.S.Dragovich, H.M.Mcguire, A.X.Xiang, Z.Sun, B.K.Ayida, J.K.Blazel, S.H.Kim, Y.Zhou, Q.Han, C.R.Kissinger, S.E.Webber, R.E.Showalter, A.M.Shah, M.Tsan, R.A.Patel, P.A.Thompson, L.A.Lebrun, H.J.Hou, R.Kamran, M.V.Sergeeva, D.M.Bartkowski, T.G.Nolan, D.A.Norris, J.Khandurina, J.Brooks, E.Okamoto, L.Kirkovsky. Discovery of Tricyclic 5,6-Dihydro-1H-Pyridin-2-Ones As Novel, Potent, and Orally Bioavailable Inhibitors of Hcv NS5B Polymerase. Bioorg.Med.Chem.Lett. V. 19 6404 2009.
ISSN: ISSN 0960-894X
PubMed: 19818610
DOI: 10.1016/J.BMCL.2009.09.045