Chlorine in PDB 4tyd: Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease

The structure of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease, PDB code: 4tyd was solved by C.Parsy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.15 / 2.84
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	140.691, 143.197, 240.550, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 26.7

The structure of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease also contains other interesting chemical elements:

Zinc

(Zn)

12 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease (pdb code 4tyd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease, PDB code: 4tyd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:55.5 occ:1.00 N A:GLY162 3.4 67.8 1.0 CA A:GLY162 3.6 65.0 1.0 CB A:CYS159 3.7 58.0 1.0 C A:CYS159 4.2 63.3 1.0 N A:THR160 4.3 65.5 1.0 C A:THR160 4.3 70.2 1.0 O A:CYS159 4.3 64.4 1.0 CA A:THR160 4.4 69.1 1.0 N A:ARG161 4.4 72.5 1.0 C A:GLY162 4.5 63.7 1.0 C A:ARG161 4.6 71.0 1.0 CA A:CYS159 4.6 60.2 1.0 C10 F:3EO302 4.7 52.5 1.0 N A:VAL163 4.7 63.9 1.0 O A:THR160 4.8 69.5 1.0 C11 F:3EO302 4.8 51.3 1.0 SG A:CYS159 4.9 54.3 1.0 CG1 A:VAL132 5.0 60.4 1.0

Chlorine binding site 2 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:68.2 occ:1.00 N B:GLY120 4.3 75.0 1.0 CA B:GLY120 4.3 75.8 1.0 C B:ARG119 4.4 74.4 1.0 O B:ARG119 4.4 74.4 1.0

Chlorine binding site 3 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:55.7 occ:1.00 CA C:SER133 3.7 52.4 1.0 C10 E:3EO302 3.8 54.3 1.0 CB C:LYS136 3.8 51.3 1.0 CB C:SER133 3.9 53.2 1.0 N C:SER133 3.9 53.4 1.0 CG C:LYS136 3.9 51.8 1.0 CG1 C:VAL132 4.1 56.3 1.0 NZ E:LYS136 4.2 46.6 1.0 C4 E:3EO302 4.3 51.3 1.0 N5 E:3EO302 4.3 50.9 1.0 C C:VAL132 4.5 52.8 1.0 CG2 C:VAL132 4.8 53.4 1.0 O C:VAL132 4.8 51.3 1.0 N9 E:3EO302 4.9 53.2 1.0 O17 E:3EO302 4.9 50.2 1.0 CB C:VAL132 4.9 54.8 1.0 CD C:LYS136 4.9 52.3 1.0

Chlorine binding site 4 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl304 b:64.3 occ:1.00 OD1 C:ASP112 2.8 59.9 1.0 OD2 C:ASP112 3.0 55.6 1.0 CG C:ASP112 3.2 57.1 1.0 CE2 C:TYR134 4.0 59.0 1.0 CG1 E:VAL78 4.0 70.6 1.0 C49 E:3EO302 4.4 57.1 1.0 OH C:TYR134 4.4 62.1 1.0 CZ C:TYR134 4.5 60.4 1.0 C46 E:3EO302 4.5 56.3 1.0 CD2 C:TYR134 4.7 56.7 1.0 CB C:ASP112 4.7 56.0 1.0 CE2 E:TYR56 4.9 59.9 1.0 OH E:TYR56 4.9 66.3 1.0 CG2 E:VAL78 5.0 71.0 1.0

Chlorine binding site 5 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl303 b:46.1 occ:1.00 CA E:SER133 3.9 44.6 1.0 N E:SER133 4.0 45.7 1.0 C10 B:3EO302 4.0 46.8 1.0 NZ B:LYS136 4.0 45.4 1.0 N5 B:3EO302 4.0 51.3 1.0 CG1 E:VAL132 4.1 49.5 1.0 CB E:SER133 4.1 45.9 1.0 C4 B:3EO302 4.1 49.1 1.0 CB E:LYS136 4.2 42.9 1.0 CG E:LYS136 4.3 43.5 1.0 C E:VAL132 4.5 45.4 1.0 O17 B:3EO302 4.5 52.9 1.0 CG2 E:VAL132 4.6 47.1 1.0 C7 B:3EO302 4.7 52.0 1.0 C29 B:3EO302 4.7 42.0 1.0 O E:VAL132 4.8 43.7 1.0 CB E:VAL132 4.8 48.1 1.0 N9 B:3EO302 4.9 46.1 1.0 CD E:LYS136 4.9 44.5 1.0 C6 B:3EO302 5.0 46.6 1.0

Chlorine binding site 6 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl304 b:59.3 occ:1.00 OD2 E:ASP112 2.9 47.2 1.0 OD1 E:ASP112 3.1 47.6 1.0 CG E:ASP112 3.4 47.1 1.0 C49 B:3EO302 3.9 56.6 1.0 CE2 E:TYR134 4.4 47.6 1.0 CG1 B:VAL78 4.4 58.1 1.0 CB E:HIS110 4.5 45.2 1.0 C46 B:3EO302 4.7 55.6 1.0 O E:HIS110 4.7 47.0 1.0 CE2 B:TYR56 4.8 53.0 1.0 C48 B:3EO302 4.8 56.0 1.0 CD2 E:TYR134 4.9 45.7 1.0 CZ E:TYR134 4.9 49.7 1.0 CB E:ASP112 4.9 45.7 1.0 OH E:TYR134 5.0 52.6 1.0 OH B:TYR56 5.0 55.0 1.0

Chlorine binding site 7 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl303 b:69.5 occ:1.00 N F:LEU14 3.6 54.5 1.0 N F:GLY15 3.6 53.4 1.0 CB F:LEU14 3.6 58.3 1.0 CA F:GLY12 3.6 52.1 1.0 CD2 D:LEU21 3.7 59.4 1.0 C F:GLY12 3.7 51.4 1.0 N F:LEU13 3.8 52.3 1.0 CD1 D:LEU21 3.8 61.3 1.0 CA F:LEU14 4.0 55.8 1.0 CG D:LEU21 4.0 58.5 1.0 CG2 C:ILE18 4.1 57.3 1.0 N F:GLY12 4.1 52.0 1.0 CD1 C:ILE18 4.2 58.0 1.0 C F:LEU14 4.3 54.5 1.0 O F:GLY12 4.4 50.2 1.0 C F:LEU13 4.5 53.0 1.0 CA F:GLY15 4.5 52.7 1.0 CG F:LEU14 4.7 60.4 1.0 CG1 C:ILE18 4.7 56.4 1.0 CA F:LEU13 4.7 52.0 1.0 CD1 F:LEU14 4.8 64.0 1.0

Chlorine binding site 8 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl304 b:62.0 occ:1.00 OD2 F:ASP112 3.1 59.3 1.0 OD1 F:ASP112 3.2 61.7 1.0 CG F:ASP112 3.5 60.0 1.0 CE2 F:TYR134 4.4 58.3 1.0 CG1 D:VAL78 4.4 62.2 1.0 C49 D:3EO302 4.4 60.5 1.0 CB F:HIS110 4.5 53.0 1.0 C46 D:3EO302 4.6 60.9 1.0 CE2 D:TYR56 4.7 58.6 1.0 O F:HIS110 4.9 55.9 1.0 CD2 F:TYR134 4.9 56.2 1.0

Chlorine binding site 9 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl305 b:55.2 occ:1.00 CA F:SER133 3.7 51.1 1.0 CB F:SER133 3.9 51.8 1.0 NZ D:LYS136 4.0 48.0 1.0 N F:SER133 4.1 52.5 1.0 CB F:LYS136 4.2 48.2 1.0 N5 D:3EO302 4.2 52.1 1.0 CG1 F:VAL132 4.2 55.0 1.0 C4 D:3EO302 4.2 53.2 1.0 CG F:LYS136 4.4 48.5 1.0 C F:VAL132 4.6 52.7 1.0 O17 D:3EO302 4.8 46.7 1.0 C10 D:3EO302 4.8 53.6 1.0 C29 D:3EO302 4.8 50.3 1.0 O F:VAL132 4.9 51.6 1.0 C7 D:3EO302 4.9 49.3 1.0

Chlorine binding site 10 out of 11 in the Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl303 b:59.4 occ:1.00 NZ H:LYS136 3.3 47.9 1.0 CG1 G:VAL132 3.7 56.0 1.0 C10 H:3EO302 3.8 53.0 1.0 N5 H:3EO302 3.9 53.6 1.0 C4 H:3EO302 4.0 52.8 1.0 N G:SER133 4.3 54.7 1.0 O17 H:3EO302 4.3 51.1 1.0 CA G:SER133 4.4 54.1 1.0 C7 H:3EO302 4.5 52.7 1.0 CB G:SER133 4.6 57.0 1.0 N9 H:3EO302 4.7 53.0 1.0 CE H:LYS136 4.7 47.3 1.0 CB G:LYS136 4.7 47.6 1.0 C6 H:3EO302 4.7 52.7 1.0 C G:VAL132 4.8 53.2 1.0 C29 H:3EO302 4.8 57.4 1.0 CG G:LYS136 4.9 47.4 1.0 CB G:VAL132 4.9 54.8 1.0 CG2 G:VAL132 4.9 52.8 1.0

C.Parsy, F.R.Alexandre, G.Brandt, C.Caillet, S.Cappelle, D.Chaves, T.Convard, M.Derock, D.Gloux, Y.Griffon, L.Lallos, F.Leroy, M.Liuzzi, A.G.Loi, L.Moulat, C.Musiu, H.Rahali, V.Roques, M.Seifer, D.Standring, D.Surleraux. Structure-Based Design of A Novel Series of Azetidine Inhibitors of the Hepatitis C Virus NS3/4A Serine Protease. Bioorg.Med.Chem.Lett. V. 24 4444 2014.
ISSN: ESSN 1464-3405
PubMed: 25155387
DOI: 10.1016/J.BMCL.2014.08.002