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Chlorine in PDB 3u4r: Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides

Enzymatic activity of Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides

All present enzymatic activity of Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides:
2.7.7.48;

Protein crystallography data

The structure of Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides, PDB code: 3u4r was solved by G.N.Anilkumar, O.Selyutin, S.B.Rosenblum, Q.Zeng, Y.Jiang, T.-Y.Chan, H.Pu, L.Wang, F.Bennett, K.X.Chen, C.A.Lesburg, J.S.Duca, S.Gavalas, Y.Huang, P.Pinto, M.Sannagrahi, F.Velazquez, S.Venkataraman, B.Vilbubhan, S.Agrawal, E.Ferrari, C.-K.Jiang, H.-C.Huang, N.-Y.Shih, F.G.Njoroge, J.A.Kozlowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 89.922, 106.681, 134.317, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides (pdb code 3u4r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides, PDB code: 3u4r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3u4r

Go back to Chlorine Binding Sites List in 3u4r
Chlorine binding site 1 out of 2 in the Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl579

b:55.5
occ:1.00
CL1 A:08F579 0.0 55.5 1.0
C3 A:08F579 1.7 53.1 1.0
C2 A:08F579 2.7 52.4 1.0
C8 A:08F579 2.7 51.3 1.0
CD1 A:LEU384 3.4 42.3 1.0
CE1 A:TYR415 3.5 32.6 1.0
CZ A:TYR415 3.7 37.8 1.0
OH A:TYR415 3.7 33.2 1.0
CB A:LEU384 3.8 33.8 1.0
CB A:PRO197 3.8 34.7 1.0
OG A:SER368 3.9 44.1 1.0
C4 A:08F579 4.0 51.9 1.0
C9 A:08F579 4.0 51.6 1.0
CG A:PRO197 4.1 38.9 1.0
O A:MET414 4.2 29.8 1.0
CD1 A:TYR415 4.2 32.5 1.0
CG A:LEU384 4.2 39.8 1.0
CB A:SER368 4.5 37.8 1.0
C5 A:08F579 4.5 52.3 1.0
CE2 A:TYR415 4.6 32.9 1.0
CA A:PRO197 4.7 32.5 1.0
CB A:MET414 4.8 28.0 1.0
O A:HOH732 4.8 33.0 1.0
CE A:MET414 4.9 30.7 1.0
C A:MET414 5.0 30.0 1.0

Chlorine binding site 2 out of 2 in 3u4r

Go back to Chlorine Binding Sites List in 3u4r
Chlorine binding site 2 out of 2 in the Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl579

b:53.2
occ:1.00
CL1 B:08F579 0.0 53.2 1.0
C3 B:08F579 1.7 54.5 1.0
C2 B:08F579 2.7 54.7 1.0
C8 B:08F579 2.7 56.0 1.0
CE1 B:TYR415 3.6 36.2 1.0
CZ B:TYR415 3.7 37.3 1.0
CD1 B:LEU384 3.7 46.8 1.0
OH B:TYR415 3.7 35.4 1.0
OG B:SER368 3.8 43.6 1.0
CB B:LEU384 3.9 38.0 1.0
C4 B:08F579 4.0 56.2 1.0
O B:MET414 4.0 36.6 1.0
C9 B:08F579 4.0 56.7 1.0
CD1 B:TYR415 4.3 36.5 1.0
CB B:PRO197 4.3 39.5 1.0
O B:HOH719 4.4 35.6 1.0
CG B:LEU384 4.4 44.3 1.0
CG B:PRO197 4.4 43.8 1.0
CE2 B:TYR415 4.4 35.1 1.0
CB B:SER368 4.5 39.1 1.0
C5 B:08F579 4.5 58.0 1.0
CB B:MET414 4.7 33.3 1.0
CE B:MET414 4.8 35.0 1.0
C B:MET414 4.8 37.0 1.0
CA B:PRO197 4.9 37.9 1.0
CG B:TYR415 5.0 35.2 1.0

Reference:

G.N.Anilkumar, O.Selyutin, S.B.Rosenblum, Q.Zeng, Y.Jiang, T.Y.Chan, H.Pu, L.Wang, F.Bennett, K.X.Chen, C.A.Lesburg, J.Duca, S.Gavalas, Y.Huang, P.Pinto, M.Sannigrahi, F.Velazquez, S.Venkatraman, B.Vibulbhan, S.Agrawal, E.Ferrari, C.K.Jiang, H.C.Huang, N.Y.Shih, F.George Njoroge, J.A.Kozlowski. II. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides. Bioorg.Med.Chem.Lett. V. 22 713 2012.
ISSN: ISSN 0960-894X
PubMed: 22104146
DOI: 10.1016/J.BMCL.2011.10.041
Page generated: Sat Dec 12 10:13:55 2020

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