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Chlorine in PDB 5trj: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid

Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid, PDB code: 5trj was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.89 / 2.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.400, 91.500, 232.800, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid (pdb code 5trj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid, PDB code: 5trj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5trj

Go back to Chlorine Binding Sites List in 5trj
Chlorine binding site 1 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:69.8
occ:1.00
 CL1 A:7HO602 0.0 69.8 1.0
C17 A:7HO602 1.7 70.8 1.0
C18 A:7HO602 2.7 71.7 1.0
C16 A:7HO602 2.7 71.9 1.0
H41 A:7HO602 2.8 72.3 1.0
H42 A:7HO602 2.8 71.9 1.0
O A:MET414 3.4 21.1 1.0
CB A:PRO197 3.5 23.6 1.0
CE1 A:TYR415 3.7 22.1 1.0
CD1 A:LEU384 3.8 23.9 1.0
CB A:LEU384 3.8 19.7 1.0
CG A:PRO197 3.9 28.3 1.0
O A:HOH733 3.9 13.2 1.0
C19 A:7HO602 4.0 72.2 1.0
C15 A:7HO602 4.0 72.3 1.0
CB A:MET414 4.1 21.2 1.0
CZ A:TYR415 4.1 29.8 1.0
C A:MET414 4.1 21.3 1.0
CD1 A:TYR415 4.1 21.0 1.0
CA A:PRO197 4.4 22.0 1.0
OH A:TYR415 4.4 26.9 1.0
CG A:LEU384 4.5 24.4 1.0
C14 A:7HO602 4.5 72.6 1.0
CA A:MET414 4.5 18.5 1.0
CE2 A:TYR415 4.7 22.6 1.0
CE A:MET414 4.7 28.0 1.0
CG A:TYR415 4.7 20.0 1.0
H50 A:7HO602 4.8 73.7 1.0
H43 A:7HO602 4.8 72.2 1.0
O A:LEU384 4.8 23.8 1.0
H40 A:7HO602 4.8 72.2 1.0
N A:TYR415 4.9 17.1 1.0
O A:HOH764 5.0 18.9 1.0

Chlorine binding site 2 out of 2 in 5trj

Go back to Chlorine Binding Sites List in 5trj
Chlorine binding site 2 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-{[2-(Carboxymethoxy)Benzene-1- Carbonyl]Amino}-3-[(4-Chlorophenyl)Methoxy]Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:65.5
occ:1.00
 CL1 B:7HO602 0.0 65.5 1.0
C17 B:7HO602 1.7 68.8 1.0
C16 B:7HO602 2.7 72.2 1.0
C18 B:7HO602 2.7 69.8 1.0
H41 B:7HO602 2.8 72.4 1.0
H42 B:7HO602 2.9 69.8 1.0
CD1 B:LEU384 3.5 20.5 1.0
CB B:PRO197 3.7 23.6 1.0
O B:MET414 3.8 24.5 1.0
CB B:LEU384 3.9 17.6 1.0
C15 B:7HO602 4.0 74.6 1.0
C19 B:7HO602 4.0 71.8 1.0
CG B:PRO197 4.1 28.2 1.0
O B:HOH704 4.1 21.3 1.0
CE1 B:TYR415 4.1 23.7 1.0
CZ B:TYR415 4.3 31.0 1.0
CG B:LEU384 4.3 21.2 1.0
CE B:MET414 4.4 31.7 1.0
CA B:PRO197 4.4 21.8 1.0
CB B:MET414 4.5 25.6 1.0
OH B:TYR415 4.5 34.0 1.0
C14 B:7HO602 4.5 74.3 1.0
C B:MET414 4.6 25.2 1.0
CD1 B:TYR415 4.6 23.2 1.0
OG B:SER368 4.7 44.8 1.0
H40 B:7HO602 4.8 74.9 1.0
H43 B:7HO602 4.8 71.8 1.0
H50 B:7HO602 4.9 67.1 1.0
CA B:MET414 4.9 22.9 1.0
CE2 B:TYR415 5.0 25.0 1.0

Reference:

K.Parcella, A.Nickel, B.R.Beno, S.Sheriff, C.Wan, Y.K.Wang, S.B.Roberts, N.A.Meanwell, J.F.Kadow. Discovery and Initial Optimization of Alkoxyanthranilic Acid Derivatives As Inhibitors of Hcv NS5B Polymerase. Bioorg. Med. Chem. Lett. V. 27 295 2017.
ISSN: ESSN 1464-3405
PubMed: 27908764
DOI: 10.1016/J.BMCL.2016.11.054
Page generated: Sat Jul 12 09:04:30 2025

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