Fluorine in PDB 4mz4: Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor

All present enzymatic activity of Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor:
2.7.7.48;

The structure of Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor, PDB code: 4mz4 was solved by Q.Zeng, G.N.Anilkumar, S.B.Rosenblum, H.-C.Huang, C.A.Lesburg, Y.Jiang, O.Selyutin, T.-Y.Chan, F.Bennett, K.X.Chen, S.Venkatraman, M.Sannigrahi, F.Velazquez, J.S.Duca, S.Gavalas, Y.Huang, H.Pu, L.Wang, P.Pinto, B.Vibulbhan, S.Agrawal, E.Ferrari, C.-K.Jiang, C.Li, D.Hesk, J.Gesell, S.Sorota, N.-Y.Shih, F.G.Njoroge, J.A.Kozlowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.986, 106.596, 134.602, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.4

The binding sites of Fluorine atom in the Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor (pdb code 4mz4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor, PDB code: 4mz4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:27.1 occ:1.00 F1 A:2F3601 0.0 27.1 1.0 C17 A:2F3601 1.3 23.7 1.0 C18 A:2F3601 2.3 20.4 1.0 C12 A:2F3601 2.4 19.4 1.0 C25 A:2F3601 2.8 21.6 1.0 CD A:ARG200 3.1 16.9 1.0 NE A:ARG200 3.4 18.1 1.0 CD1 A:LEU384 3.5 20.8 1.0 C14 A:2F3601 3.6 19.1 1.0 C11 A:2F3601 3.6 17.5 1.0 SG A:CYS366 4.0 30.1 0.5 O A:HOH768 4.0 20.8 1.0 OG A:SER368 4.1 22.4 1.0 CB A:CYS366 4.1 25.6 0.5 C13 A:2F3601 4.1 15.5 1.0 CB A:CYS366 4.2 18.2 0.5 CZ A:ARG200 4.2 24.8 1.0 CG A:ARG200 4.4 16.0 1.0 CB A:SER368 4.4 17.6 1.0 CG A:LEU384 4.6 20.9 1.0 NH1 A:ARG200 4.7 17.7 1.0 O A:HOH753 4.7 20.0 1.0 CB A:LEU384 4.8 17.1 1.0 O A:CYS366 4.8 26.3 0.5 N2 A:2F3601 4.8 18.4 1.0 O A:CYS366 4.8 22.8 0.5 CB A:ARG200 4.8 13.5 1.0 SG A:CYS366 5.0 20.7 0.5

Fluorine binding site 2 out of 2 in the Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:29.3 occ:1.00 F1 B:2F3601 0.0 29.3 1.0 C17 B:2F3601 1.3 27.8 1.0 C18 B:2F3601 2.3 24.3 1.0 C12 B:2F3601 2.4 22.1 1.0 C25 B:2F3601 2.8 22.9 1.0 CD B:ARG200 3.1 17.5 1.0 CD1 B:LEU384 3.2 26.4 1.0 NE B:ARG200 3.5 18.3 1.0 C14 B:2F3601 3.6 21.1 1.0 C11 B:2F3601 3.6 18.5 1.0 C13 B:2F3601 4.1 18.0 1.0 OG B:SER368 4.1 26.2 1.0 O B:HOH832 4.2 27.9 1.0 SG B:CYS366 4.3 31.0 0.5 CZ B:ARG200 4.3 28.3 1.0 CG B:LEU384 4.3 25.5 1.0 CB B:CYS366 4.4 24.8 0.5 CG B:ARG200 4.4 20.1 1.0 CB B:SER368 4.6 23.9 1.0 CB B:CYS366 4.6 27.0 0.5 CB B:LEU384 4.7 20.4 1.0 O B:HOH785 4.7 24.9 1.0 NH1 B:ARG200 4.7 19.8 1.0 CB B:ARG200 4.8 17.3 1.0 CD2 B:LEU384 4.8 28.0 1.0 N2 B:2F3601 4.8 21.7 1.0 O B:CYS366 4.9 26.1 0.5

Q.Zeng, A.G.Nair, S.B.Rosenblum, H.C.Huang, C.A.Lesburg, Y.Jiang, O.Selyutin, T.Y.Chan, F.Bennett, K.X.Chen, S.Venkatraman, M.Sannigrahi, F.Velazquez, J.S.Duca, S.Gavalas, Y.Huang, H.Pu, L.Wang, P.Pinto, B.Vibulbhan, S.Agrawal, E.Ferrari, C.K.Jiang, C.Li, D.Hesk, J.Gesell, S.Sorota, N.Y.Shih, F.G.Njoroge, J.A.Kozlowski. Discovery of An Irreversible Hcv NS5B Polymerase Inhibitor. Bioorg.Med.Chem.Lett. V. 23 6585 2013.
ISSN: ISSN 0960-894X
PubMed: 24252545
DOI: 10.1016/J.BMCL.2013.10.060