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

Enzymatic activity of 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;

Protein crystallography data

The structure of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor, PDB code: 1nhu 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) 35.67 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.015, 104.684, 126.843, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 25.6

Other elements in 1nhu:

The structure of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 1nhu

Go back to Chlorine Binding Sites List in 1nhu
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:38.1
occ:1.00
 CL14 A:1535001 0.0 38.1 1.0
C11 A:1535001 1.7 41.6 1.0
C12 A:1535001 2.7 41.8 1.0
C10 A:1535001 2.7 41.0 1.0
NH1 A:ARG422 3.3 24.0 1.0
CZ A:ARG422 3.4 25.7 1.0
NE A:ARG422 3.5 24.1 1.0
CG A:TRP528 3.6 31.9 1.0
CD A:ARG422 3.6 22.4 1.0
CD2 A:TRP528 3.6 30.7 1.0
CB A:ARG422 3.7 20.0 1.0
CB A:TRP528 3.9 29.9 1.0
CG A:MET423 3.9 21.7 1.0
CE3 A:TRP528 4.0 29.5 1.0
CD1 A:LEU419 4.0 26.7 1.0
C13 A:1535001 4.0 43.7 1.0
C9 A:1535001 4.0 42.0 1.0
NH2 A:ARG422 4.1 25.7 1.0
CD1 A:TRP528 4.1 29.2 1.0
CE2 A:TRP528 4.2 29.4 1.0
OH A:TYR477 4.2 31.2 1.0
CG A:ARG422 4.3 21.9 1.0
NE1 A:TRP528 4.4 29.2 1.0
C8 A:1535001 4.5 43.8 1.0
CE1 A:TYR477 4.5 31.6 1.0
O A:LEU419 4.6 23.2 1.0
CZ3 A:TRP528 4.7 30.9 1.0
SD A:MET423 4.8 26.4 1.0
CA A:LEU419 4.8 23.9 1.0
CZ A:TYR477 4.8 31.7 1.0
N A:MET423 4.8 20.3 1.0
O A:LEU474 4.9 37.2 1.0
O A:HOH5083 5.0 21.2 1.0
CZ2 A:TRP528 5.0 28.9 1.0
CA A:ARG422 5.0 20.5 1.0

Chlorine binding site 2 out of 4 in 1nhu

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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:46.3
occ:1.00
 CL15 A:1535001 0.0 46.3 1.0
C13 A:1535001 1.7 43.7 1.0
C12 A:1535001 2.7 41.8 1.0
C8 A:1535001 2.8 43.8 1.0
C6 A:1535001 3.2 44.4 1.0
C25 A:1535001 3.4 49.7 1.0
CE A:MET423 3.4 26.0 1.0
C22 A:1535001 3.5 45.6 1.0
N1 A:1535001 3.6 45.6 1.0
O7 A:1535001 3.8 44.7 1.0
SD A:MET423 3.8 26.4 1.0
C26 A:1535001 3.8 49.5 1.0
C24 A:1535001 3.8 48.4 1.0
C21 A:1535001 3.9 45.7 1.0
C11 A:1535001 4.0 41.6 1.0
C9 A:1535001 4.1 42.0 1.0
CD A:ARG501 4.2 39.0 1.0
C2 A:1535001 4.3 43.5 1.0
C23 A:1535001 4.3 47.5 1.0
CE3 A:TRP528 4.4 29.5 1.0
CZ3 A:TRP528 4.5 30.9 1.0
C27 A:1535001 4.6 48.5 1.0
C29 A:1535001 4.6 49.6 1.0
C10 A:1535001 4.6 41.0 1.0
C17 A:1535001 4.6 45.6 1.0
CG A:ARG501 4.7 34.6 1.0
NE A:ARG501 4.8 43.3 1.0
CG A:MET423 4.8 21.7 1.0
CB A:ARG501 4.8 31.6 1.0
C28 A:1535001 4.9 51.4 1.0

Chlorine binding site 3 out of 4 in 1nhu

Go back to Chlorine Binding Sites List in 1nhu
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:33.2
occ:1.00
 CL14 B:1536001 0.0 33.2 1.0
C11 B:1536001 1.7 38.9 1.0
C12 B:1536001 2.7 40.9 1.0
C10 B:1536001 2.7 39.1 1.0
NH1 B:ARG422 3.5 20.6 1.0
CZ B:ARG422 3.5 24.4 1.0
NE B:ARG422 3.6 22.6 1.0
CG B:TRP528 3.6 26.2 1.0
CD B:ARG422 3.7 19.1 1.0
CB B:ARG422 3.7 17.6 1.0
CD2 B:TRP528 3.8 25.8 1.0
CB B:TRP528 3.8 28.7 1.0
CG B:MET423 3.9 19.5 1.0
C13 B:1536001 4.0 42.1 1.0
C9 B:1536001 4.0 40.7 1.0
CD1 B:TRP528 4.0 25.1 1.0
CE3 B:TRP528 4.2 25.1 1.0
NH2 B:ARG422 4.2 22.1 1.0
CD1 B:LEU419 4.2 27.3 1.0
OH B:TYR477 4.2 25.6 1.0
CE2 B:TRP528 4.3 25.1 1.0
CG B:ARG422 4.4 20.3 1.0
CE2 B:TYR477 4.4 26.9 1.0
NE1 B:TRP528 4.5 22.7 1.0
C8 B:1536001 4.5 42.3 1.0
O B:LEU419 4.6 18.9 1.0
CA B:LEU419 4.7 21.0 1.0
SD B:MET423 4.7 25.1 1.0
N B:MET423 4.8 18.6 1.0
CZ B:TYR477 4.8 27.1 1.0
O B:HOH6096 5.0 31.9 1.0
O B:LEU474 5.0 29.1 1.0
CZ3 B:TRP528 5.0 23.4 1.0

Chlorine binding site 4 out of 4 in 1nhu

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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:44.5
occ:1.00
 CL15 B:1536001 0.0 44.5 1.0
C13 B:1536001 1.7 42.1 1.0
C12 B:1536001 2.7 40.9 1.0
C8 B:1536001 2.8 42.3 1.0
C6 B:1536001 3.1 42.3 1.0
C25 B:1536001 3.4 48.6 1.0
C22 B:1536001 3.6 45.2 1.0
N1 B:1536001 3.6 44.2 1.0
CE B:MET423 3.6 25.1 1.0
O7 B:1536001 3.8 43.2 1.0
C24 B:1536001 3.9 47.6 1.0
C26 B:1536001 3.9 49.4 1.0
CD B:ARG501 3.9 40.9 1.0
SD B:MET423 4.0 25.1 1.0
C21 B:1536001 4.0 43.9 1.0
C11 B:1536001 4.0 38.9 1.0
C9 B:1536001 4.1 40.7 1.0
C2 B:1536001 4.2 42.8 1.0
C23 B:1536001 4.3 44.9 1.0
CE3 B:TRP528 4.3 25.1 1.0
CZ3 B:TRP528 4.5 23.4 1.0
C10 B:1536001 4.6 39.1 1.0
C17 B:1536001 4.6 45.8 1.0
NE B:ARG501 4.7 45.7 1.0
C29 B:1536001 4.7 48.5 1.0
C27 B:1536001 4.7 49.7 1.0
CB B:ARG501 4.8 31.4 1.0
CG B:ARG501 4.8 36.5 1.0
CG B:MET423 4.9 19.5 1.0
O B:TRP528 4.9 32.3 1.0
C16 B:1536001 5.0 44.7 1.0

Reference:

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
Page generated: Sat Jul 20 00:30:25 2024

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