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

Protein crystallography data

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

Other elements in 4tyd:

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

Chlorine Binding Sites:

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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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 4tyd

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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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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 4tyd

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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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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 4tyd

Go back to Chlorine Binding Sites List in 4tyd
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

Reference:

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
Page generated: Sat Dec 12 11:14:07 2020

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