Chlorine in PDB 3u4o: 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;

The structure of Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides, PDB code: 3u4o 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.Sannigrahi, 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 / 1.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.760, 106.790, 133.820, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.6

The binding sites of Chlorine atom in the Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole C2 Acyl Sulfonamides (pdb code 3u4o). 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: 3u4o:
Jump to Chlorine binding site number: 1; 2;

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:29.3 occ:1.00 CL2 A:08E579 0.0 29.3 1.0 C3 A:08E579 1.7 25.1 1.0 C2 A:08E579 2.7 22.1 1.0 C9 A:08E579 2.7 25.3 1.0 CE1 A:TYR415 3.5 19.8 1.0 CZ A:TYR415 3.7 22.0 1.0 OH A:TYR415 3.8 22.5 1.0 CB A:LEU384 3.8 19.6 1.0 CD1 A:LEU384 3.9 25.1 1.0 CB A:PRO197 3.9 22.4 1.0 C10 A:08E579 4.0 24.1 1.0 C4 A:08E579 4.0 21.0 1.0 CG A:PRO197 4.1 27.3 1.0 O A:MET414 4.1 18.5 1.0 OG A:SER368 4.1 30.1 1.0 CD1 A:TYR415 4.1 18.5 1.0 O A:HOH600 4.5 20.4 1.0 CG A:LEU384 4.5 24.4 1.0 C5 A:08E579 4.5 24.2 1.0 CE2 A:TYR415 4.5 17.6 1.0 CB A:SER368 4.7 24.5 1.0 CA A:PRO197 4.7 19.9 1.0 CB A:MET414 4.8 17.8 1.0 C A:MET414 4.8 17.7 1.0 CG A:TYR415 4.9 16.3 1.0 O A:LEU384 5.0 18.9 1.0

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:33.5 occ:1.00 CL2 B:08E579 0.0 33.5 1.0 C3 B:08E579 1.7 29.4 1.0 C2 B:08E579 2.7 24.6 1.0 C9 B:08E579 2.7 28.5 1.0 CE1 B:TYR415 3.5 25.5 1.0 CZ B:TYR415 3.7 26.9 1.0 CD1 B:LEU384 3.8 33.4 1.0 CB B:LEU384 3.8 24.3 1.0 OH B:TYR415 3.8 30.4 1.0 O B:MET414 3.9 23.5 1.0 C4 B:08E579 4.0 24.1 1.0 OG B:SER368 4.0 33.7 1.0 C10 B:08E579 4.0 27.5 1.0 CD1 B:TYR415 4.1 23.1 1.0 CB B:PRO197 4.3 27.1 1.0 O B:HOH644 4.4 26.4 1.0 CG B:LEU384 4.4 31.7 1.0 C5 B:08E579 4.5 26.2 1.0 CE2 B:TYR415 4.5 22.6 1.0 CG B:PRO197 4.6 31.6 1.0 CB B:SER368 4.7 29.9 1.0 CB B:MET414 4.7 22.2 1.0 C B:MET414 4.7 24.3 1.0 CG B:TYR415 4.9 21.9 1.0 CE B:MET414 5.0 22.5 1.0 CA B:PRO197 5.0 25.5 1.0 CD2 B:TYR415 5.0 22.1 1.0

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