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Chlorine in PDB 5tri: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)Benzoic Acid

Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)Benzoic Acid

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)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 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)Benzoic Acid, PDB code: 5tri was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.65 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.700, 91.300, 232.000, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 21.9

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 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)Benzoic Acid (pdb code 5tri). 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 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)Benzoic Acid, PDB code: 5tri:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5tri

Go back to Chlorine Binding Sites List in 5tri
Chlorine binding site 1 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)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 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:49.7
occ:1.00
 CL1 A:7HM602 0.0 49.7 1.0
C17 A:7HM602 1.7 49.6 1.0
C18 A:7HM602 2.7 49.4 1.0
C16 A:7HM602 2.7 50.4 1.0
H36 A:7HM602 2.8 50.1 1.0
H37 A:7HM602 2.8 49.8 1.0
O A:MET414 3.2 23.3 1.0
CB A:PRO197 3.6 27.2 1.0
CB A:LEU384 3.6 21.1 1.0
O A:HOH779 3.7 19.1 1.0
CD1 A:LEU384 3.7 24.3 1.0
CE1 A:TYR415 3.8 24.6 1.0
C19 A:7HM602 4.0 49.2 1.0
C15 A:7HM602 4.0 52.0 1.0
C A:MET414 4.1 23.1 1.0
CD1 A:TYR415 4.1 24.9 1.0
CG A:PRO197 4.1 31.8 1.0
CZ A:TYR415 4.3 29.7 1.0
CG A:LEU384 4.3 25.0 1.0
CB A:MET414 4.4 21.0 1.0
CA A:PRO197 4.4 25.0 1.0
O A:HOH792 4.5 25.9 1.0
C14 A:7HM602 4.5 51.5 1.0
O A:LEU384 4.6 19.9 1.0
CA A:MET414 4.7 19.3 1.0
CE A:MET414 4.7 25.0 1.0
OH A:TYR415 4.7 24.9 1.0
CA A:LEU384 4.8 21.6 1.0
CG A:TYR415 4.8 24.4 1.0
H38 A:7HM602 4.8 49.1 1.0
H35 A:7HM602 4.8 52.0 1.0
C A:LEU384 4.9 23.4 1.0
OG A:SER368 5.0 39.2 1.0
CE2 A:TYR415 5.0 26.4 1.0

Chlorine binding site 2 out of 2 in 5tri

Go back to Chlorine Binding Sites List in 5tri
Chlorine binding site 2 out of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)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 3-[(4-Chlorophenyl)Methoxy]-2-(1-Oxo-1,3- Dihydro-2H-Isoindol-2-Yl)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:43.1
occ:1.00
 CL1 B:7HM602 0.0 43.1 1.0
C17 B:7HM602 1.7 43.6 1.0
C16 B:7HM602 2.7 43.0 1.0
C18 B:7HM602 2.7 44.3 1.0
H36 B:7HM602 2.8 43.4 1.0
H37 B:7HM602 2.9 44.3 1.0
O B:MET414 3.2 21.4 1.0
O B:HOH773 3.6 13.5 1.0
CB B:PRO197 3.6 18.6 1.0
CB B:LEU384 3.6 20.2 1.0
CD1 B:LEU384 3.7 21.6 1.0
CE1 B:TYR415 3.8 19.2 1.0
C15 B:7HM602 4.0 41.9 1.0
C19 B:7HM602 4.0 42.6 1.0
C B:MET414 4.1 22.2 1.0
CD1 B:TYR415 4.1 18.8 1.0
CG B:PRO197 4.1 23.8 1.0
CG B:LEU384 4.3 23.4 1.0
CZ B:TYR415 4.4 28.5 1.0
O B:HOH761 4.4 16.0 1.0
CA B:PRO197 4.4 17.1 1.0
CB B:MET414 4.4 21.7 1.0
C14 B:7HM602 4.5 42.6 1.0
O B:LEU384 4.6 20.6 1.0
CA B:MET414 4.7 18.8 1.0
CE B:MET414 4.7 26.7 1.0
OH B:TYR415 4.8 23.4 1.0
H35 B:7HM602 4.8 42.1 1.0
CA B:LEU384 4.8 20.9 1.0
H38 B:7HM602 4.8 42.3 1.0
CG B:TYR415 4.8 17.9 1.0
C B:LEU384 4.9 22.9 1.0
OG B:SER368 4.9 33.0 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: Fri Jul 26 17:40:00 2024

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