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

Resolution Low / High (Å) 39.33 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.200, 91.700, 232.600, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 24.8

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-[(Benzenecarbonyl)Amino]-3-[(4- Chlorophenyl)Methoxy]Benzoic Acid (pdb code 5trh). 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-[(Benzenecarbonyl)Amino]-3-[(4- Chlorophenyl)Methoxy]Benzoic Acid, PDB code: 5trh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5trh

Go back to Chlorine Binding Sites List in 5trh
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-[(Benzenecarbonyl)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-[(Benzenecarbonyl)Amino]-3-[(4- Chlorophenyl)Methoxy]Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:65.6
occ:1.00
 CL1 A:7HL602 0.0 65.6 1.0
C27 A:7HL602 1.7 63.6 1.0
C24 A:7HL602 2.7 63.5 1.0
C25 A:7HL602 2.7 62.4 1.0
H42 A:7HL602 2.8 62.3 1.0
H41 A:7HL602 2.8 63.7 1.0
CD1 A:LEU384 3.6 24.3 1.0
CB A:PRO197 3.8 26.6 1.0
C20 A:7HL602 4.0 62.7 1.0
C21 A:7HL602 4.0 61.7 1.0
CB A:LEU384 4.0 19.2 1.0
CE1 A:TYR415 4.0 15.5 1.0
OG A:SER368 4.1 29.1 1.0
CG A:PRO197 4.2 31.1 1.0
CZ A:TYR415 4.2 18.4 1.0
CE A:MET414 4.2 23.7 1.0
O A:MET414 4.2 21.2 1.0
OH A:TYR415 4.3 14.7 1.0
CG A:LEU384 4.4 24.0 1.0
CA A:PRO197 4.5 24.9 1.0
C17 A:7HL602 4.5 61.1 1.0
CB A:MET414 4.6 19.2 1.0
CD1 A:TYR415 4.7 16.5 1.0
O A:HOH710 4.7 10.1 1.0
CB A:SER368 4.8 17.3 1.0
H37 A:7HL602 4.8 62.7 1.0
H38 A:7HL602 4.8 61.4 1.0
C A:MET414 4.9 20.6 1.0
CE2 A:TYR415 5.0 17.4 1.0

Chlorine binding site 2 out of 2 in 5trh

Go back to Chlorine Binding Sites List in 5trh
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-[(Benzenecarbonyl)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-[(Benzenecarbonyl)Amino]-3-[(4- Chlorophenyl)Methoxy]Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:51.0
occ:1.00
 CL1 B:7HL602 0.0 51.0 1.0
C27 B:7HL602 1.7 51.4 1.0
C24 B:7HL602 2.7 52.8 1.0
C25 B:7HL602 2.7 50.8 1.0
H41 B:7HL602 2.8 52.8 1.0
H42 B:7HL602 2.9 50.4 1.0
CD1 B:LEU384 3.6 19.1 1.0
CB B:PRO197 3.8 22.6 1.0
C20 B:7HL602 4.0 53.9 1.0
C21 B:7HL602 4.0 52.3 1.0
CB B:LEU384 4.0 15.9 1.0
CE1 B:TYR415 4.1 20.9 1.0
OG B:SER368 4.1 27.5 1.0
O B:MET414 4.2 21.9 1.0
CG B:PRO197 4.2 26.7 1.0
CZ B:TYR415 4.3 28.7 1.0
CE B:MET414 4.3 27.5 1.0
OH B:TYR415 4.3 30.4 1.0
CG B:LEU384 4.4 19.6 1.0
CA B:PRO197 4.5 20.9 1.0
C17 B:7HL602 4.5 53.5 1.0
CB B:MET414 4.6 22.3 1.0
CD1 B:TYR415 4.7 20.9 1.0
CB B:SER368 4.8 22.2 1.0
H37 B:7HL602 4.8 53.8 1.0
H38 B:7HL602 4.8 52.1 1.0
C B:MET414 4.9 21.7 1.0
O B:HOH713 4.9 16.7 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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