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Chlorine in PDB 5trk: Crystal Structure of the Hepatitis C Virus NS5B Rna- Dependent Rna Polymerase in Complex with N-{3-[(Benzenecarbonyl)Amino]-4-[(4- Chlorophenyl)Methoxy]Benzene-1-Carbonyl}Glycine

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

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna- Dependent Rna Polymerase in Complex with N-{3-[(Benzenecarbonyl)Amino]-4-[(4- Chlorophenyl)Methoxy]Benzene-1-Carbonyl}Glycine:
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 N-{3-[(Benzenecarbonyl)Amino]-4-[(4- Chlorophenyl)Methoxy]Benzene-1-Carbonyl}Glycine, PDB code: 5trk was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.79 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.500, 91.400, 232.200, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 20.3

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 N-{3-[(Benzenecarbonyl)Amino]-4-[(4- Chlorophenyl)Methoxy]Benzene-1-Carbonyl}Glycine (pdb code 5trk). 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 N-{3-[(Benzenecarbonyl)Amino]-4-[(4- Chlorophenyl)Methoxy]Benzene-1-Carbonyl}Glycine, PDB code: 5trk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5trk

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


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 N-{3-[(Benzenecarbonyl)Amino]-4-[(4- Chlorophenyl)Methoxy]Benzene-1-Carbonyl}Glycine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:75.3
occ:1.00
 CL1 A:7HH602 0.0 75.3 1.0
C24 A:7HH602 1.7 73.6 1.0
C25 A:7HH602 2.7 71.6 1.0
C23 A:7HH602 2.7 72.7 1.0
H44 A:7HH602 2.8 71.7 1.0
H43 A:7HH602 2.8 72.8 1.0
CB A:PRO197 3.2 24.1 1.0
O A:MET414 3.3 13.3 1.0
CB A:LEU384 3.5 17.2 1.0
CD2 A:LEU384 3.5 31.9 1.0
CG A:PRO197 3.6 28.0 1.0
CE1 A:TYR415 3.6 16.8 1.0
CG A:LEU384 3.7 26.2 1.0
O A:HOH840 3.8 15.9 1.0
C26 A:7HH602 4.0 70.3 1.0
C22 A:7HH602 4.0 71.5 1.0
CD1 A:TYR415 4.0 14.3 1.0
CZ A:TYR415 4.0 21.2 1.0
CA A:PRO197 4.1 21.6 1.0
C A:MET414 4.1 14.1 1.0
CB A:MET414 4.4 13.7 1.0
OH A:TYR415 4.4 20.2 1.0
C21 A:7HH602 4.5 70.9 1.0
CE A:MET414 4.6 19.8 1.0
CA A:MET414 4.7 11.0 1.0
O A:LEU384 4.7 14.5 1.0
CG A:TYR415 4.7 13.3 1.0
CE2 A:TYR415 4.7 15.8 1.0
O A:HOH915 4.8 13.0 1.0
CA A:LEU384 4.8 15.2 1.0
H45 A:7HH602 4.8 70.3 1.0
H42 A:7HH602 4.8 71.4 1.0
OG A:SER368 4.9 34.2 1.0
C A:LEU384 4.9 15.3 1.0
CD A:PRO197 4.9 22.8 1.0
H47 A:7HH602 5.0 65.3 1.0
N A:TYR415 5.0 11.6 1.0
C A:PRO197 5.0 23.7 1.0

Chlorine binding site 2 out of 2 in 5trk

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


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 N-{3-[(Benzenecarbonyl)Amino]-4-[(4- Chlorophenyl)Methoxy]Benzene-1-Carbonyl}Glycine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:48.2
occ:1.00
 CL1 B:7HH602 0.0 48.2 1.0
C24 B:7HH602 1.7 49.3 1.0
C23 B:7HH602 2.7 49.7 1.0
C25 B:7HH602 2.7 50.4 1.0
H43 B:7HH602 2.8 49.8 1.0
H44 B:7HH602 2.9 50.6 1.0
O B:MET414 3.1 16.5 1.0
CB B:PRO197 3.6 16.5 1.0
O B:HOH780 3.6 17.1 1.0
CB B:LEU384 3.7 18.9 1.0
CE1 B:TYR415 3.7 20.7 1.0
C B:MET414 4.0 18.2 1.0
C22 B:7HH602 4.0 50.8 1.0
CG B:PRO197 4.0 21.7 1.0
C26 B:7HH602 4.0 50.8 1.0
CD1 B:TYR415 4.1 17.9 1.0
CD2 B:LEU384 4.1 28.3 1.0
CZ B:TYR415 4.2 28.1 1.0
CG B:LEU384 4.3 24.9 1.0
CB B:MET414 4.3 17.3 1.0
CA B:PRO197 4.4 14.5 1.0
CE B:MET414 4.5 22.8 1.0
C21 B:7HH602 4.5 51.8 1.0
CA B:MET414 4.5 14.7 1.0
OH B:TYR415 4.5 29.6 1.0
O B:HOH853 4.5 17.6 1.0
CG B:TYR415 4.8 17.4 1.0
O B:LEU384 4.8 14.8 1.0
H42 B:7HH602 4.8 51.1 1.0
OG B:SER368 4.8 33.7 1.0
CE2 B:TYR415 4.8 19.6 1.0
H45 B:7HH602 4.8 50.6 1.0
N B:TYR415 4.9 13.8 1.0
CA B:LEU384 5.0 17.6 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: Fri Jul 26 17:39:59 2024

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