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Chlorine in PDB 4j06: Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid

Enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid:
2.7.7.48; 3.4.21.98; 3.6.1.15; 3.6.4.13;

Protein crystallography data

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid, PDB code: 4j06 was solved by R.Coulombe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 106.500, 108.010, 133.540, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 4j06:

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid (pdb code 4j06). 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 Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid, PDB code: 4j06:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4j06

Go back to Chlorine Binding Sites List in 4j06
Chlorine binding site 1 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic 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 Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:33.3
occ:1.00
 CL1 A:1JG601 0.0 33.3 1.0
C15 A:1JG601 1.7 34.1 1.0
C16 A:1JG601 2.7 35.5 1.0
C14 A:1JG601 2.7 33.5 1.0
O A:HOH966 3.5 32.2 1.0
CB A:LEU497 3.7 23.3 1.0
O A:HOH899 3.8 29.0 1.0
CD1 A:LEU497 3.9 25.3 1.0
CE A:MET423 3.9 24.6 1.0
SD A:MET423 4.0 25.2 1.0
NH1 A:ARG501 4.0 27.7 1.0
C11 A:1JG601 4.0 36.2 1.0
C13 A:1JG601 4.0 34.0 1.0
CG A:LEU497 4.5 22.7 1.0
C12 A:1JG601 4.6 33.6 1.0
C A:LEU497 4.9 21.5 1.0
CA A:LEU497 5.0 20.9 1.0

Chlorine binding site 2 out of 2 in 4j06

Go back to Chlorine Binding Sites List in 4j06
Chlorine binding site 2 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic 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 Hcv NS5B Polymerase in Complex with 2-{[(5- Bromothiophen-2-Yl)Sulfonyl]Amino}-4-Chlorobenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:50.6
occ:1.00
 CL1 B:1JG601 0.0 50.6 1.0
C15 B:1JG601 1.7 47.4 1.0
C16 B:1JG601 2.7 47.4 1.0
C14 B:1JG601 2.7 46.9 1.0
CB B:LEU497 3.5 40.3 1.0
N B:ARG498 3.7 39.1 1.0
CE B:MET423 3.8 39.8 1.0
C13 B:1JG601 4.0 46.5 1.0
C11 B:1JG601 4.1 46.5 1.0
CA B:ARG498 4.1 40.0 1.0
C B:LEU497 4.2 38.7 1.0
SD B:MET423 4.2 42.2 1.0
CD1 B:LEU497 4.3 41.8 1.0
CB B:ARG498 4.3 40.0 1.0
CA B:LEU497 4.5 39.1 1.0
CG B:LEU497 4.6 41.2 1.0
C12 B:1JG601 4.6 46.4 1.0
O B:LEU497 4.9 38.3 1.0

Reference:

T.A.Stammers, R.Coulombe, J.Rancourt, B.Thavonekham, G.Fazal, S.Goulet, A.Jakalian, D.Wernic, Y.Tsantrizos, M.A.Poupart, M.Bos, G.Mckercher, L.Thauvette, G.Kukolj, P.L.Beaulieu. Discovery of A Novel Series of Non-Nucleoside Thumb Pocket 2 Hcv NS5B Polymerase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 2585 2013.
ISSN: ISSN 0960-894X
PubMed: 23545108
DOI: 10.1016/J.BMCL.2013.02.110
Page generated: Sun Jul 21 17:09:38 2024

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