Fluorine in PDB 1dy9: Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor I)

The structure of Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor I), PDB code: 1dy9 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 / 2.10
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.350, 94.350, 82.370, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 27.5

The structure of Inhibition of the Hepatitis C Virus NS3/4A Protease. the Crystal Structures of Two Protease-Inhibitor Complexes (Inhibitor I) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

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 I) (pdb code 1dy9). 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 I), PDB code: 1dy9:
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 I)


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.4 occ:1.00 F1 A:2ZF401 0.0 50.4 1.0 CG2 A:2ZF401 1.3 51.2 1.0 F2 A:2ZF401 2.2 50.4 1.0 CB2 A:2ZF401 2.4 50.9 1.0 CA2 A:2ZF401 2.7 47.2 1.0 O A:2ZF401 3.2 54.9 1.0 N2 A:2ZF401 3.4 42.6 1.0 CZ A:PHE154 3.5 27.7 1.0 N A:ALA157 3.7 36.6 1.0 CB A:ALA157 3.7 32.3 1.0 CE2 A:PHE154 3.8 25.6 1.0 C5 A:2ZF401 4.0 46.2 1.0 O3 A:2ZF401 4.1 47.2 1.0 C6 A:2ZF401 4.1 45.0 1.0 CB A:LEU135 4.3 34.2 1.0 CA A:ALA157 4.3 38.0 1.0 CG2 A:VAL132 4.4 49.7 1.0 C A:ALA156 4.4 35.7 1.0 CD3 A:2ZF401 4.4 45.5 1.0 O A:LEU135 4.4 35.6 1.0 C4 A:2ZF401 4.4 55.1 1.0 CA A:ALA156 4.4 33.1 1.0 OG A:SER139 4.5 34.6 1.0 CE1 A:PHE154 4.5 30.3 1.0 C A:LEU135 4.6 40.2 1.0 OE11 A:2ZF401 4.7 49.1 1.0 N A:LYS136 4.8 38.8 1.0 CA A:LYS136 5.0 38.4 1.0 NZ A:LYS136 5.0 49.3 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 I)


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.4 occ:1.00 F2 A:2ZF401 0.0 50.4 1.0 CG2 A:2ZF401 1.4 51.2 1.0 F1 A:2ZF401 2.2 50.4 1.0 CB2 A:2ZF401 2.4 50.9 1.0 NZ A:LYS136 3.0 49.3 1.0 CE A:LYS136 3.1 47.0 1.0 O3 A:2ZF401 3.4 47.2 1.0 CD A:LYS136 3.5 45.1 1.0 CA2 A:2ZF401 3.5 47.2 1.0 O A:2ZF401 3.6 54.9 1.0 CG2 A:VAL132 3.8 49.7 1.0 CG A:LYS136 3.9 43.8 1.0 C5 A:2ZF401 4.0 46.2 1.0 N2 A:2ZF401 4.0 42.6 1.0 OE11 A:2ZF401 4.3 49.1 1.0 CA A:LYS136 4.3 38.4 1.0 C4 A:2ZF401 4.4 55.1 1.0 N A:LYS136 4.4 38.8 1.0 CD3 A:2ZF401 4.6 45.5 1.0 CB A:LYS136 4.6 43.5 1.0 CB A:2ZF401 4.7 64.4 1.0 CB A:ALA157 4.7 32.3 1.0 C6 A:2ZF401 4.8 45.0 1.0 C A:LEU135 4.8 40.2 1.0 O A:VAL132 4.8 40.1 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 I)


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:51.2 occ:1.00 F1 B:2ZF401 0.0 51.2 1.0 CG2 B:2ZF401 1.3 49.7 1.0 F2 B:2ZF401 2.2 48.2 1.0 CB2 B:2ZF401 2.4 48.8 1.0 O B:2ZF401 2.7 42.7 1.0 CA2 B:2ZF401 2.9 42.7 1.0 N2 B:2ZF401 2.9 40.7 1.0 N B:ALA157 3.4 32.2 1.0 C5 B:2ZF401 3.5 41.9 1.0 CB B:ALA157 3.6 31.5 1.0 O3 B:2ZF401 3.7 38.1 1.0 CZ B:PHE154 3.7 24.0 1.0 C4 B:2ZF401 3.8 46.3 1.0 CA B:ALA156 3.9 31.3 1.0 C B:ALA156 4.0 33.3 1.0 CA B:ALA157 4.1 34.9 1.0 CE2 B:PHE154 4.1 26.6 1.0 C6 B:2ZF401 4.3 41.1 1.0 CA1 B:2ZF401 4.4 42.8 1.0 N1 B:2ZF401 4.5 44.5 1.0 OG B:SER139 4.6 29.5 1.0 CE1 B:PHE154 4.6 27.6 1.0 O B:ARG155 4.7 34.4 1.0 CB B:LEU135 4.7 31.3 1.0 N B:ALA156 4.8 30.9 1.0 CG2 B:VAL132 4.8 49.7 1.0 CB B:ALA156 4.8 35.0 1.0 CB B:2ZF401 4.8 51.9 1.0 NZ B:LYS136 4.8 42.5 1.0 CG B:2ZF401 4.8 56.0 1.0 CD3 B:2ZF401 4.9 41.0 1.0 CA B:2ZF401 4.9 49.0 1.0 OE11 B:2ZF401 5.0 43.1 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 I)


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:48.2 occ:1.00 F2 B:2ZF401 0.0 48.2 1.0 CG2 B:2ZF401 1.4 49.7 1.0 F1 B:2ZF401 2.2 51.2 1.0 CB2 B:2ZF401 2.4 48.8 1.0 CE B:LYS136 2.9 43.1 1.0 NZ B:LYS136 3.0 42.5 1.0 CA2 B:2ZF401 3.3 42.7 1.0 CD B:LYS136 3.4 42.2 1.0 O3 B:2ZF401 3.4 38.1 1.0 CG2 B:VAL132 3.6 49.7 1.0 N2 B:2ZF401 3.8 40.7 1.0 O B:2ZF401 3.9 42.7 1.0 CG B:LYS136 3.9 34.9 1.0 C5 B:2ZF401 4.0 41.9 1.0 CA B:LYS136 4.1 32.7 1.0 N B:LYS136 4.1 35.6 1.0 OE11 B:2ZF401 4.2 43.1 1.0 CG B:2ZF401 4.4 56.0 1.0 O B:VAL132 4.4 33.9 1.0 C B:LEU135 4.5 37.5 1.0 CB B:LYS136 4.6 36.7 1.0 CD3 B:2ZF401 4.6 41.0 1.0 C6 B:2ZF401 4.6 41.1 1.0 CB B:ALA157 4.7 31.5 1.0 O B:LEU135 4.7 35.4 1.0 CB B:LEU135 4.7 31.3 1.0 C4 B:2ZF401 4.7 46.3 1.0 CB B:2ZF401 4.8 51.9 1.0 OE2 B:2ZF401 5.0 61.7 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