Fluorine in PDB 1w3c: Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor

The structure of Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor, PDB code: 1w3c was solved by S.Di Marco, C.Volpari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.3
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	92.411, 92.411, 80.007, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 24

The binding sites of Fluorine atom in the Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor (pdb code 1w3c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor, PDB code: 1w3c:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic 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 the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1176 b:63.9 occ:1.00 F15 A:DN11176 0.0 63.9 1.0 C14 A:DN11176 1.2 63.6 1.0 F16 A:DN11176 1.9 64.5 1.0 C13 A:DN11176 2.4 58.5 1.0 C12 A:DN11176 2.9 49.6 1.0 CZ A:PHE154 3.5 44.0 1.0 O2 A:DN11176 3.5 65.8 1.0 CB A:ALA157 3.6 60.0 1.0 N11 A:DN11176 3.7 51.6 1.0 N A:ALA157 3.7 49.5 1.0 CE2 A:PHE154 3.7 49.3 1.0 O10 A:DN11176 3.8 53.2 1.0 C9 A:DN11176 4.1 50.7 1.0 O A:LEU135 4.2 44.0 1.0 CB A:LEU135 4.2 42.3 1.0 CA A:ALA157 4.3 51.4 1.0 C17 A:DN11176 4.3 50.3 1.0 O19 A:DN11176 4.4 58.4 1.0 C A:LEU135 4.5 50.2 1.0 C A:ALA156 4.6 51.4 1.0 C31 A:DN11176 4.6 76.7 1.0 CE1 A:PHE154 4.6 37.2 1.0 C18 A:DN11176 4.6 50.5 1.0 C1 A:DN11176 4.6 55.9 1.0 CA A:ALA156 4.7 52.7 1.0 CG2 A:VAL132 4.7 56.3 1.0 OG A:SER139 4.8 54.7 1.0 N A:LYS136 4.8 55.0 1.0 C22 A:DN11176 4.9 59.8 1.0 CD2 A:PHE154 5.0 43.8 1.0 CD2 A:LEU135 5.0 36.5 1.0 CA A:LYS136 5.0 57.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic 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 the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1176 b:64.5 occ:1.00 F16 A:DN11176 0.0 64.5 1.0 C14 A:DN11176 1.2 63.6 1.0 F15 A:DN11176 1.9 63.9 1.0 C13 A:DN11176 2.3 58.5 1.0 C31 A:DN11176 2.9 76.7 1.0 O10 A:DN11176 3.0 53.2 1.0 C12 A:DN11176 3.5 49.6 1.0 O2 A:DN11176 3.5 65.8 1.0 CE A:LYS136 3.6 94.6 1.0 C30 A:DN11176 3.7 73.7 1.0 C9 A:DN11176 3.8 50.7 1.0 C32 A:DN11176 3.8 77.5 1.0 CG2 A:VAL132 3.9 56.3 1.0 CG A:LYS136 4.0 75.1 1.0 N11 A:DN11176 4.1 51.6 1.0 CD A:LYS136 4.1 87.4 1.0 C22 A:DN11176 4.1 59.8 1.0 O19 A:DN11176 4.2 58.4 1.0 C1 A:DN11176 4.2 55.9 1.0 NZ A:LYS136 4.5 75.0 1.0 CB A:ALA157 4.6 60.0 1.0 CA A:LYS136 4.6 57.1 1.0 N A:LYS136 4.8 55.0 1.0 C34 A:DN11176 4.8 78.6 1.0 C2 A:DN11176 4.8 57.0 1.0 O A:VAL132 4.8 47.1 1.0 C4 A:DN11176 4.8 52.0 1.0 C18 A:DN11176 4.9 50.5 1.0 C17 A:DN11176 4.9 50.3 1.0 N A:ALA157 4.9 49.5 1.0 CB A:LYS136 4.9 64.1 1.0 O A:LEU135 5.0 44.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1176 b:56.5 occ:1.00 F15 B:DN21176 0.0 56.5 1.0 C14 B:DN21176 1.2 57.8 1.0 F16 B:DN21176 1.9 65.9 1.0 C13 B:DN21176 2.2 54.3 1.0 C12 B:DN21176 2.9 51.8 1.0 C31 B:DN21176 3.2 73.6 1.0 N11 B:DN21176 3.4 48.3 1.0 CE B:LYS136 3.6 92.6 1.0 O10 B:DN21176 3.6 54.7 1.0 NZ B:LYS136 3.7 84.7 1.0 CD B:LYS136 3.8 85.1 1.0 C9 B:DN21176 3.9 53.8 1.0 C32 B:DN21176 3.9 76.3 1.0 CG B:LYS136 4.0 76.8 1.0 CG2 B:VAL132 4.0 50.8 1.0 O2 B:DN21176 4.1 49.5 1.0 C30 B:DN21176 4.1 68.1 1.0 CA B:LYS136 4.2 52.5 1.0 O19 B:DN21176 4.3 59.6 1.0 N B:LYS136 4.4 48.4 1.0 O B:LEU135 4.4 44.2 1.0 C18 B:DN21176 4.4 53.8 1.0 C17 B:DN21176 4.4 54.7 1.0 C B:LEU135 4.5 51.8 1.0 CB B:LYS136 4.7 64.0 1.0 O B:VAL132 4.8 40.9 1.0 C1 B:DN21176 4.8 54.0 1.0 C22 B:DN21176 4.8 59.2 1.0 CB B:LEU135 4.8 50.4 1.0 O20 B:DN21176 5.0 47.6 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Hepatitis C Virus NS3 Protease in Complex with A Peptidomimetic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1176 b:65.9 occ:1.00 F16 B:DN21176 0.0 65.9 1.0 C14 B:DN21176 1.2 57.8 1.0 F15 B:DN21176 1.9 56.5 1.0 C13 B:DN21176 2.2 54.3 1.0 N11 B:DN21176 2.6 48.3 1.0 O2 B:DN21176 2.7 49.5 1.0 C12 B:DN21176 2.7 51.8 1.0 C9 B:DN21176 3.3 53.8 1.0 N B:ALA157 3.5 45.5 1.0 O10 B:DN21176 3.6 54.7 1.0 C1 B:DN21176 3.7 54.0 1.0 C31 B:DN21176 3.7 73.6 1.0 CB B:ALA157 4.0 40.6 1.0 CA B:ALA156 4.0 43.2 1.0 C B:ALA156 4.1 49.5 1.0 C4 B:DN21176 4.2 56.1 1.0 CZ B:PHE154 4.2 31.2 1.0 C30 B:DN21176 4.2 68.1 1.0 C22 B:DN21176 4.3 59.2 1.0 C17 B:DN21176 4.3 54.7 1.0 CA B:ALA157 4.3 49.9 1.0 CE2 B:PHE154 4.4 39.1 1.0 N3 B:DN21176 4.4 51.5 1.0 O B:ARG155 4.6 46.4 1.0 C2 B:DN21176 4.6 57.8 1.0 OG B:SER139 4.7 46.6 1.0 CB B:ALA156 4.8 44.0 1.0 C32 B:DN21176 4.9 76.3 1.0 CG2 B:VAL132 4.9 50.8 1.0 C18 B:DN21176 4.9 53.8 1.0 N B:ALA156 5.0 39.4 1.0 NZ B:LYS136 5.0 84.7 1.0

J.M.Ontoria, S.Di Marco, I.Conte, M.E.Di Francesco, C.Gardelli, U.Koch, V.G.Matassa, M.Poma, C.Steinkuhler, C.Volpari, S.Harper. The Design and Enzyme-Bound Crystal Structure of Indoline Based Peptidomimetic Inhibitors of Hepatitis C Virus NS3 Protease J.Med.Chem. V. 47 6443 2004.
ISSN: ISSN 0022-2623
PubMed: 15588076
DOI: 10.1021/JM049435D