Chlorine in PDB 2ax1: Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE)

All present enzymatic activity of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE):
2.7.7.48;

The structure of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE), PDB code: 2ax1 was solved by J.P.Powers, D.E.Piper, Y.Li, V.Mayorga, J.Anzola, J.M.Chen, J.C.Jaen, G.Lee, J.Liu, M.G.Peterson, G.R.Tonn, Q.Ye, N.P.Walker, Z.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.009, 86.770, 162.739, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 22.9

The binding sites of Chlorine atom in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE) (pdb code 2ax1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE), PDB code: 2ax1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:43.1 occ:1.00 CL1 A:5EE1001 0.0 43.1 1.0 C8 A:5EE1001 1.8 43.3 1.0 C5 A:5EE1001 2.7 43.4 1.0 C6 A:5EE1001 2.8 43.5 1.0 CL2 A:5EE1001 3.2 44.8 1.0 OH A:TYR448 3.5 26.1 1.0 CE A:MET414 3.6 20.8 1.0 CA A:PRO197 3.7 25.4 1.0 CD A:ARG200 3.9 24.4 1.0 CD1 A:LEU384 3.9 27.8 1.0 CG A:PRO197 3.9 25.6 1.0 C4 A:5EE1001 4.0 43.3 1.0 N A:PRO197 4.0 25.1 1.0 C3 A:5EE1001 4.1 43.1 1.0 O A:HOH1166 4.1 26.4 1.0 CB A:PRO197 4.1 25.9 1.0 CD A:PRO197 4.3 24.8 1.0 CZ A:TYR448 4.4 26.1 1.0 CE2 A:TYR448 4.4 26.0 1.0 C2 A:5EE1001 4.6 43.2 1.0 C A:SER196 4.6 24.7 1.0 CB A:ARG200 4.6 24.6 1.0 O A:SER196 4.8 23.9 1.0 NE A:ARG200 4.9 24.5 1.0 CG A:ARG200 4.9 24.2 1.0 C A:PRO197 4.9 25.6 1.0 O21 A:5EE1001 5.0 49.3 1.0 O A:TYR195 5.0 24.1 1.0

Chlorine binding site 2 out of 4 in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:44.8 occ:1.00 CL2 A:5EE1001 0.0 44.8 1.0 C6 A:5EE1001 1.7 43.5 1.0 C3 A:5EE1001 2.7 43.1 1.0 C8 A:5EE1001 2.8 43.3 1.0 CL1 A:5EE1001 3.2 43.1 1.0 OH A:TYR415 3.3 19.1 1.0 CZ A:TYR415 3.5 19.6 1.0 S3 A:5EE1001 3.9 49.4 1.0 CE A:MET414 3.9 20.8 1.0 CE2 A:TYR415 3.9 18.9 1.0 OG A:SER368 4.0 29.2 1.0 C2 A:5EE1001 4.0 43.2 1.0 CE1 A:TYR415 4.0 19.3 1.0 C5 A:5EE1001 4.1 43.4 1.0 CB A:MET414 4.2 20.2 1.0 O21 A:5EE1001 4.3 49.3 1.0 CD1 A:LEU384 4.5 27.8 1.0 C4 A:5EE1001 4.5 43.3 1.0 CG A:MET414 4.7 20.6 1.0 O A:HOH1195 4.7 19.1 1.0 CD2 A:TYR415 4.8 19.4 1.0 CD1 A:TYR415 4.9 19.5 1.0 O A:MET414 4.9 19.8 1.0 C24 A:5EE1001 5.0 49.3 1.0

Chlorine binding site 3 out of 4 in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1002 b:42.1 occ:1.00 CL1 B:5EE1002 0.0 42.1 1.0 C8 B:5EE1002 1.8 41.5 1.0 C5 B:5EE1002 2.7 41.9 1.0 C6 B:5EE1002 2.8 41.8 1.0 CL2 B:5EE1002 3.2 42.3 1.0 CA B:PRO197 3.6 27.8 1.0 CD2 B:LEU384 3.7 26.9 1.0 OH B:TYR448 3.7 28.4 1.0 CG B:PRO197 3.7 27.7 1.0 CD B:ARG200 3.8 22.4 1.0 CB B:PRO197 3.9 27.8 1.0 CE B:MET414 3.9 24.9 1.0 N B:PRO197 4.0 27.5 1.0 C4 B:5EE1002 4.0 42.3 1.0 C3 B:5EE1002 4.1 41.9 1.0 O B:HOH1119 4.3 24.6 1.0 CD B:PRO197 4.4 27.5 1.0 CB B:ARG200 4.5 23.2 1.0 C B:SER196 4.6 27.3 1.0 C2 B:5EE1002 4.6 42.1 1.0 CZ B:TYR448 4.6 28.0 1.0 CE2 B:TYR448 4.7 27.9 1.0 O B:SER196 4.7 27.2 1.0 NE B:ARG200 4.8 23.2 1.0 CG B:ARG200 4.8 23.2 1.0 C B:PRO197 4.9 27.7 1.0 O21 B:5EE1002 5.0 48.2 1.0

Chlorine binding site 4 out of 4 in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5EE) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1002 b:42.3 occ:1.00 CL2 B:5EE1002 0.0 42.3 1.0 C6 B:5EE1002 1.7 41.8 1.0 C3 B:5EE1002 2.7 41.9 1.0 C8 B:5EE1002 2.8 41.5 1.0 CL1 B:5EE1002 3.2 42.1 1.0 OH B:TYR415 3.3 22.1 1.0 CZ B:TYR415 3.4 22.3 1.0 S3 B:5EE1002 3.8 47.7 1.0 CD2 B:LEU384 3.8 26.9 1.0 CE2 B:TYR415 3.8 21.8 1.0 OG B:SER368 3.9 28.2 1.0 CE1 B:TYR415 4.0 22.1 1.0 C2 B:5EE1002 4.0 42.1 1.0 C5 B:5EE1002 4.1 41.9 1.0 CB B:MET414 4.2 22.2 1.0 O21 B:5EE1002 4.3 48.2 1.0 CE B:MET414 4.5 24.9 1.0 C4 B:5EE1002 4.6 42.3 1.0 CD2 B:TYR415 4.7 21.8 1.0 O B:HOH1229 4.7 22.1 1.0 CD1 B:TYR415 4.8 21.8 1.0 CG B:MET414 4.9 23.1 1.0 CG B:LEU384 4.9 27.4 1.0 O1 B:5EE1002 5.0 45.2 1.0 C24 B:5EE1002 5.0 47.7 1.0 CB B:SER368 5.0 28.8 1.0 O B:MET414 5.0 21.5 1.0

J.P.Powers, D.E.Piper, Y.Li, V.Mayorga, J.Anzola, J.M.Chen, J.C.Jaen, G.Lee, J.Liu, M.G.Peterson, G.R.Tonn, Q.Ye, N.P.Walker, Z.Wang. Sar and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5B Rna Polymerase. J.Med.Chem. V. 49 1034 2006.
ISSN: ISSN 0022-2623
PubMed: 16451069
DOI: 10.1021/JM050859X