Fluorine in PDB 1dy8: Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II)

The structure of Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II), PDB code: 1dy8 was solved by S.Di Marco, M.Rizzi, C.Volpari, M.Walsh, F.Narjes, S.Colarusso, R.Defrancesco, V.G.Matassa, M.Sollazzo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.820, 93.820, 80.950, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 31.8

The binding sites of Fluorine atom in the Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II) (pdb code 1dy8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II), PDB code: 1dy8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:42.3 occ:1.00 F1 A:0F7401 0.0 42.3 1.0 CG3 A:0F7401 1.3 46.6 1.0 F2 A:0F7401 2.1 47.6 1.0 CB2 A:0F7401 2.4 40.7 1.0 CB A:ALA157 3.0 28.8 1.0 O A:0F7401 3.0 56.1 1.0 N A:ALA157 3.3 38.9 1.0 CA2 A:0F7401 3.3 38.6 1.0 N2 A:0F7401 3.5 41.1 1.0 CZ A:PHE154 3.6 39.5 1.0 CA A:ALA157 3.7 42.5 1.0 CE2 A:PHE154 4.0 37.0 1.0 C A:0F7401 4.1 48.2 1.0 C A:ALA156 4.1 40.5 1.0 C9 A:0F7401 4.1 43.1 1.0 CB A:LEU135 4.3 35.1 1.0 CA A:ALA156 4.4 39.1 1.0 CG2 A:VAL132 4.4 49.5 1.0 O3 A:0F7401 4.6 46.3 1.0 CE1 A:PHE154 4.6 33.9 1.0 CC A:0F7401 4.6 40.1 1.0 O A:LEU135 4.7 36.9 1.0 CD2 A:LEU135 4.8 33.5 1.0 C A:LEU135 4.8 37.8 1.0 CG A:LEU135 4.9 37.9 1.0 CB A:0F7401 4.9 47.4 1.0 OG A:SER139 4.9 35.4 1.0 N1 A:0F7401 4.9 46.1 1.0 C A:ALA157 5.0 47.5 1.0 CA1 A:0F7401 5.0 44.9 1.0 CG2 A:0F7401 5.0 42.0 1.0

Fluorine binding site 2 out of 4 in the Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.6 occ:1.00 F2 A:0F7401 0.0 47.6 1.0 CG3 A:0F7401 1.3 46.6 1.0 F1 A:0F7401 2.1 42.3 1.0 CB2 A:0F7401 2.4 40.7 1.0 CA2 A:0F7401 2.8 38.6 1.0 CD A:LYS136 3.1 45.4 1.0 CE A:LYS136 3.2 54.9 1.0 N2 A:0F7401 3.6 41.1 1.0 NZ A:LYS136 3.7 64.0 1.0 CG A:LYS136 3.8 41.7 1.0 O3 A:0F7401 3.9 46.3 1.0 CG2 A:VAL132 3.9 49.5 1.0 CA A:LYS136 4.0 36.0 1.0 O A:0F7401 4.0 56.1 1.0 OE1 A:0F7401 4.0 55.1 1.0 C9 A:0F7401 4.0 43.1 1.0 N A:LYS136 4.0 37.2 1.0 CD A:0F7401 4.1 47.2 1.0 CC A:0F7401 4.2 40.1 1.0 O A:LEU135 4.3 36.9 1.0 C A:LEU135 4.3 37.8 1.0 CG2 A:0F7401 4.5 42.0 1.0 CB A:LYS136 4.5 35.2 1.0 CB A:ALA157 4.7 28.8 1.0 O A:VAL132 4.7 46.4 1.0 C A:0F7401 4.7 48.2 1.0 CB A:LEU135 4.7 35.1 1.0 OE2 A:0F7401 4.8 54.5 1.0 CB A:0F7401 5.0 47.4 1.0 OG A:SER139 5.0 35.4 1.0

Fluorine binding site 3 out of 4 in the Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II) within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:45.8 occ:1.00 F1 B:0F7401 0.0 45.8 1.0 CG3 B:0F7401 1.3 44.0 1.0 F2 B:0F7401 2.1 45.9 1.0 CB2 B:0F7401 2.3 42.6 1.0 O B:0F7401 3.2 48.7 1.0 CB B:ALA157 3.3 45.3 1.0 CA2 B:0F7401 3.4 39.9 1.0 CZ B:PHE154 3.6 37.3 1.0 N2 B:0F7401 3.7 42.5 1.0 N B:ALA157 3.7 39.2 1.0 CE2 B:PHE154 3.9 21.5 1.0 CB B:LEU135 4.0 28.5 1.0 CA B:ALA157 4.2 39.2 1.0 C B:0F7401 4.4 45.7 1.0 O3 B:0F7401 4.4 35.7 1.0 CG2 B:VAL132 4.4 56.9 1.0 C9 B:0F7401 4.4 36.7 1.0 C B:ALA156 4.5 34.0 1.0 O B:LEU135 4.5 41.1 1.0 CE1 B:PHE154 4.6 30.4 1.0 CG B:LEU135 4.6 33.1 1.0 CA B:ALA156 4.6 33.7 1.0 CC B:0F7401 4.6 40.2 1.0 C B:LEU135 4.7 36.5 1.0 CD2 B:LEU135 4.7 27.2 1.0 CG2 B:0F7401 4.8 34.3 1.0 OG B:SER139 4.9 39.6 1.0 O B:VAL132 4.9 42.0 1.0 CA B:LEU135 5.0 31.4 1.0

Fluorine binding site 4 out of 4 in the Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor II) within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:45.9 occ:1.00 F2 B:0F7401 0.0 45.9 1.0 CG3 B:0F7401 1.4 44.0 1.0 F1 B:0F7401 2.1 45.8 1.0 CB2 B:0F7401 2.4 42.6 1.0 CA2 B:0F7401 2.8 39.9 1.0 O3 B:0F7401 3.1 35.7 1.0 NZ B:LYS136 3.3 80.8 1.0 CD B:LYS136 3.3 34.7 1.0 CE B:LYS136 3.4 46.0 1.0 N2 B:0F7401 3.5 42.5 1.0 O B:0F7401 3.5 48.7 1.0 C9 B:0F7401 3.7 36.7 1.0 CG2 B:0F7401 3.8 34.3 1.0 CG2 B:VAL132 3.9 56.9 1.0 CG B:LYS136 4.2 26.3 1.0 CC B:0F7401 4.2 40.2 1.0 OE1 B:0F7401 4.2 51.6 1.0 C B:0F7401 4.2 45.7 1.0 CD B:0F7401 4.3 40.8 1.0 CA B:LYS136 4.4 27.8 1.0 N B:LYS136 4.6 28.9 1.0 O B:LEU135 4.8 41.1 1.0 O B:VAL132 4.8 42.0 1.0 C B:LEU135 4.8 36.5 1.0 CB B:0F7401 4.8 39.5 1.0 CB B:LYS136 4.8 29.3 1.0 N1 B:0F7401 4.9 40.4 1.0 CA1 B:0F7401 4.9 43.4 1.0 CB B:ALA157 4.9 45.3 1.0 OE2 B:0F7401 4.9 44.1 1.0

S.Di Marco, M.Rizzi, C.Volpari, M.Walsh, F.Narjes, S.Colarusso, R.De Francesco, V.G.Matassa, M.Sollazzo. Inhibition of the Hepatitis C Virus NS3/4A Protease the Crystal Structures of Two Protease-Inhibitor Complexes J.Biol.Chem. V. 275 7152 2000.
ISSN: ISSN 0021-9258
PubMed: 10702283
DOI: 10.1074/JBC.275.10.7152