Chlorine in PDB 1nhv: Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor

All present enzymatic activity of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor:
2.7.7.48;

The structure of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor, PDB code: 1nhv was solved by M.Wang, K.K.S.Ng, M.M.Cherney, L.Chan, C.G.Yannopoulos, J.Bedard, N.Morin, N.Nguyen-Ba, M.H.Alaoui-Ismaili, R.C.Bethell, M.N.G.James, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.74 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.501, 107.826, 126.535, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 28

The binding sites of Chlorine atom in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor (pdb code 1nhv). 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 Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor, PDB code: 1nhv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


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 Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5001 b:47.4 occ:1.00 CL14 A:1545001 0.0 47.4 1.0 C11 A:1545001 1.7 45.0 1.0 C12 A:1545001 2.7 44.4 1.0 C10 A:1545001 2.7 44.7 1.0 NH1 A:ARG422 3.3 17.8 1.0 CD A:ARG422 3.3 19.7 1.0 CB A:ARG422 3.4 15.5 1.0 NE A:ARG422 3.5 20.0 1.0 CZ A:ARG422 3.6 19.3 1.0 CG A:MET423 3.8 17.6 1.0 CG A:ARG422 3.9 16.9 1.0 CD2 A:TRP528 4.0 24.3 1.0 OH A:TYR477 4.0 25.5 1.0 CG A:TRP528 4.0 26.1 1.0 C13 A:1545001 4.0 44.1 1.0 C9 A:1545001 4.0 44.0 1.0 CE3 A:TRP528 4.3 23.9 1.0 O A:LEU419 4.3 14.7 1.0 N A:MET423 4.4 16.3 1.0 CB A:TRP528 4.4 28.1 1.0 CD1 A:LEU419 4.4 16.4 1.0 NH2 A:ARG422 4.4 19.6 1.0 CD1 A:TRP528 4.5 25.6 1.0 CE2 A:TRP528 4.5 23.3 1.0 CE1 A:TYR477 4.5 27.9 1.0 C8 A:1545001 4.6 44.6 1.0 CA A:LEU419 4.6 13.1 1.0 CZ A:TYR477 4.6 27.2 1.0 SD A:MET423 4.7 21.3 1.0 CA A:ARG422 4.7 15.4 1.0 NE1 A:TRP528 4.7 22.8 1.0 C A:ARG422 4.8 15.7 1.0 C A:LEU419 4.9 13.6 1.0 CZ3 A:TRP528 4.9 23.4 1.0 CB A:MET423 5.0 16.8 1.0

Chlorine binding site 2 out of 4 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


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 Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5001 b:44.3 occ:1.00 CL15 A:1545001 0.0 44.3 1.0 C13 A:1545001 1.7 44.1 1.0 C12 A:1545001 2.7 44.4 1.0 C8 A:1545001 2.7 44.6 1.0 C6 A:1545001 3.2 44.4 1.0 C22 A:1545001 3.4 40.4 1.0 C25 A:1545001 3.5 53.4 1.0 N1 A:1545001 3.6 45.3 1.0 CE A:MET423 3.6 18.8 1.0 O7 A:1545001 3.8 44.9 1.0 C21 A:1545001 3.8 39.1 1.0 SD A:MET423 3.9 21.3 1.0 C11 A:1545001 4.0 45.0 1.0 CD A:ARG501 4.0 56.5 1.0 C9 A:1545001 4.0 44.0 1.0 NE A:ARG501 4.1 61.9 1.0 C24 A:1545001 4.1 52.1 1.0 C2 A:1545001 4.2 42.5 1.0 C26 A:1545001 4.2 54.5 1.0 CE3 A:TRP528 4.3 23.9 1.0 C17 A:1545001 4.4 41.1 1.0 C23 A:1545001 4.4 48.7 1.0 CZ3 A:TRP528 4.5 23.4 1.0 C10 A:1545001 4.5 44.7 1.0 CG A:MET423 4.8 17.6 1.0 CG A:ARG501 4.8 51.9 1.0 O A:TRP528 4.8 33.9 1.0 C16 A:1545001 4.8 41.1 1.0 CZ A:ARG501 4.8 65.1 1.0 C20 A:1545001 4.9 37.8 1.0 CB A:ARG501 5.0 47.3 1.0

Chlorine binding site 3 out of 4 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


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 Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6001 b:44.0 occ:1.00 CL14 B:1546001 0.0 44.0 1.0 C11 B:1546001 1.7 44.6 1.0 C10 B:1546001 2.7 44.9 1.0 C12 B:1546001 2.7 46.2 1.0 CB B:ARG422 3.2 17.1 1.0 CD B:ARG422 3.5 20.1 1.0 NH1 B:ARG422 3.6 20.6 1.0 NE B:ARG422 3.6 19.9 1.0 CZ B:ARG422 3.7 19.7 1.0 CG B:MET423 3.8 22.4 1.0 CG B:ARG422 3.9 20.0 1.0 CD2 B:TRP528 3.9 22.0 1.0 C9 B:1546001 4.0 45.0 1.0 C13 B:1546001 4.0 47.2 1.0 CG B:TRP528 4.1 23.6 1.0 CE3 B:TRP528 4.2 22.2 1.0 O B:LEU419 4.2 17.4 1.0 OH B:TYR477 4.2 19.7 1.0 CE2 B:TRP528 4.4 20.6 1.0 N B:MET423 4.4 19.8 1.0 CD1 B:LEU419 4.4 19.1 1.0 CA B:LEU419 4.4 17.2 1.0 NH2 B:ARG422 4.5 20.3 1.0 CA B:ARG422 4.5 18.2 1.0 CD1 B:TRP528 4.5 23.1 1.0 CB B:TRP528 4.5 25.5 1.0 C8 B:1546001 4.5 46.7 1.0 NE1 B:TRP528 4.7 20.3 1.0 C B:ARG422 4.7 18.5 1.0 CE1 B:TYR477 4.7 22.2 1.0 CZ B:TYR477 4.7 20.6 1.0 CZ3 B:TRP528 4.8 22.8 1.0 SD B:MET423 4.8 27.1 1.0 C B:LEU419 4.8 16.8 1.0 O B:THR418 4.8 16.4 1.0 CB B:MET423 4.9 21.4 1.0 CZ2 B:TRP528 4.9 21.1 1.0

Chlorine binding site 4 out of 4 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


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 Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6001 b:50.8 occ:1.00 CL15 B:1546001 0.0 50.8 1.0 C13 B:1546001 1.7 47.2 1.0 C12 B:1546001 2.7 46.2 1.0 C8 B:1546001 2.8 46.7 1.0 C22 B:1546001 3.2 45.5 1.0 C6 B:1546001 3.2 46.6 1.0 C21 B:1546001 3.5 45.5 1.0 CE B:MET423 3.7 22.8 1.0 O7 B:1546001 3.7 46.3 1.0 C25 B:1546001 3.8 55.0 1.0 N1 B:1546001 3.8 47.1 1.0 CE3 B:TRP528 4.0 22.2 1.0 C11 B:1546001 4.0 44.6 1.0 C9 B:1546001 4.1 45.0 1.0 SD B:MET423 4.1 27.1 1.0 NE B:ARG501 4.2 53.7 1.0 CZ3 B:TRP528 4.2 22.8 1.0 CD B:ARG501 4.3 50.4 1.0 C17 B:1546001 4.4 45.9 1.0 C2 B:1546001 4.4 45.7 1.0 C24 B:1546001 4.5 54.1 1.0 O B:TRP528 4.5 32.0 1.0 C26 B:1546001 4.5 56.9 1.0 C10 B:1546001 4.6 44.9 1.0 C23 B:1546001 4.7 50.3 1.0 C20 B:1546001 4.7 45.4 1.0 CG B:ARG501 4.8 46.9 1.0 C16 B:1546001 4.9 45.7 1.0 CG B:MET423 4.9 22.4 1.0 CB B:ARG501 5.0 43.2 1.0

M.Wang, K.K.S.Ng, M.M.Cherney, L.Chan, C.G.Yannopoulos, J.Bedard, N.Morin, N.Nguyen-Ba, M.H.Alaoui-Ismaili, R.C.Bethell, M.N.G.James. Non-Nucleoside Analogue Inhibitors Bind to An Allosteric Site on Hcv NS5B Polymerase: Crystal Structures and Mechanism of Inhibition J.Biol.Chem. V. 278 9489 2003.
ISSN: ISSN 0021-9258
PubMed: 12509436
DOI: 10.1074/JBC.M209397200