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Bromine 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:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine 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 Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4j06

Go back to Bromine Binding Sites List in 4j06
Bromine 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 Bromine with other atoms in the Br 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:Br601

b:33.0
occ:1.00
BR1 A:1JG601 0.0 33.0 1.0
C3 A:1JG601 1.9 33.9 1.0
C4 A:1JG601 2.8 33.8 1.0
S2 A:1JG601 3.1 36.8 1.0
NH1 A:ARG422 3.7 24.1 1.0
CG A:MET423 3.7 24.4 1.0
CB A:ARG422 3.8 18.1 1.0
CZ A:ARG422 3.8 22.8 1.0
CD A:ARG422 3.8 20.1 1.0
CD1 A:LEU419 3.9 23.6 1.0
CG A:TRP528 3.9 26.0 1.0
NE A:ARG422 3.9 22.2 1.0
CD2 A:TRP528 4.0 23.2 1.0
CB A:TRP528 4.1 26.3 1.0
OH A:TYR477 4.1 23.6 1.0
C5 A:1JG601 4.1 36.2 1.0
O A:LEU419 4.3 23.4 1.0
C6 A:1JG601 4.3 36.8 1.0
CE1 A:TYR477 4.3 21.6 1.0
CD1 A:TRP528 4.3 23.8 1.0
CE3 A:TRP528 4.4 24.7 1.0
CA A:LEU419 4.4 23.4 1.0
SD A:MET423 4.4 25.2 1.0
CG A:ARG422 4.5 21.5 1.0
CE2 A:TRP528 4.5 23.9 1.0
NH2 A:ARG422 4.6 21.6 1.0
CZ A:TYR477 4.6 24.7 1.0
N A:MET423 4.6 20.9 1.0
NE1 A:TRP528 4.7 22.6 1.0
C A:LEU419 4.8 23.9 1.0
O A:THR418 4.9 20.4 1.0
CB A:MET423 4.9 21.1 1.0

Bromine binding site 2 out of 2 in 4j06

Go back to Bromine Binding Sites List in 4j06
Bromine 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 Bromine with other atoms in the Br 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:Br601

b:47.7
occ:1.00
BR1 B:1JG601 0.0 47.7 1.0
C3 B:1JG601 1.9 46.4 1.0
C4 B:1JG601 2.9 45.0 1.0
S2 B:1JG601 3.1 44.9 1.0
CG B:MET423 3.5 40.4 1.0
NE B:ARG422 3.7 37.7 1.0
CB B:ARG422 3.7 35.2 1.0
CZ B:ARG422 3.8 38.4 1.0
CD B:ARG422 3.8 36.1 1.0
CD1 B:LEU419 3.9 41.5 1.0
CG B:TRP528 3.9 46.4 1.0
NH1 B:ARG422 3.9 39.2 1.0
CD2 B:TRP528 4.0 45.2 1.0
SD B:MET423 4.1 42.2 1.0
C5 B:1JG601 4.1 44.8 1.0
CB B:TRP528 4.2 50.1 1.0
C6 B:1JG601 4.3 46.1 1.0
CE3 B:TRP528 4.3 44.7 1.0
CD1 B:TRP528 4.4 45.7 1.0
NH2 B:ARG422 4.4 37.9 1.0
CG B:ARG422 4.4 35.7 1.0
O B:LEU419 4.4 34.4 1.0
OH B:TYR477 4.5 33.4 1.0
CE2 B:TRP528 4.5 44.7 1.0
N B:MET423 4.6 38.7 1.0
CA B:LEU419 4.6 35.3 1.0
NE1 B:TRP528 4.7 43.9 1.0
CE1 B:TYR477 4.8 37.4 1.0
CB B:MET423 4.8 39.5 1.0
C B:ARG422 4.9 36.9 1.0
CA B:ARG422 4.9 36.0 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: Sat Dec 12 02:20:31 2020

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