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Manganese in PDB 2who: Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor, PDB code: 2who was solved by S.Di Marco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 95.35 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.210, 96.999, 193.762, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 26.6

Other elements in 2who:

The structure of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor (pdb code 2who). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor, PDB code: 2who:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in 2who

Go back to Manganese Binding Sites List in 2who
Manganese binding site 1 out of 4 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn1532

b:26.9
occ:1.00
 OD1 A:ASP319 2.0 33.3 1.0
OD2 A:ASP220 2.1 23.9 1.0
OD2 A:ASP318 2.1 29.4 1.0
O A:HOH2255 2.3 30.5 1.0
O A:HOH2256 2.4 31.8 1.0
O A:HOH2254 2.6 26.0 1.0
CG A:ASP319 3.1 28.4 1.0
CG A:ASP318 3.1 26.5 1.0
CG A:ASP220 3.2 27.0 1.0
OD1 A:ASP318 3.4 23.0 1.0
OD2 A:ASP319 3.4 32.0 1.0
OD1 A:ASP220 3.6 29.1 1.0
MN A:MN1533 3.6 29.6 1.0
O A:HOH2166 4.1 37.0 1.0
N A:ASP319 4.2 24.6 1.0
O A:HOH2165 4.2 40.1 1.0
CB A:ASP319 4.3 25.9 1.0
C A:ASP318 4.3 25.2 1.0
O A:HOH2164 4.4 33.1 1.0
CA A:ASP319 4.5 25.4 1.0
CB A:ASP318 4.5 25.1 1.0
CB A:ASP220 4.6 25.8 1.0
O A:ASP318 4.7 24.6 1.0
O A:HOH2258 4.7 21.6 1.0
N A:ASP318 4.7 25.1 1.0
CA A:ASP318 4.8 25.1 1.0

Manganese binding site 2 out of 4 in 2who

Go back to Manganese Binding Sites List in 2who
Manganese binding site 2 out of 4 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn1533

b:29.6
occ:1.00
 OD1 A:ASP220 2.1 29.1 1.0
OD1 A:ASP318 2.1 23.0 1.0
O A:THR221 2.3 26.2 1.0
O A:HOH2258 2.3 21.6 1.0
O A:HOH2257 2.3 25.8 1.0
O A:HOH2254 2.7 26.0 1.0
CG A:ASP220 3.1 27.0 1.0
CG A:ASP318 3.2 26.5 1.0
OD2 A:ASP220 3.4 23.9 1.0
C A:THR221 3.4 25.9 1.0
OD2 A:ASP318 3.6 29.4 1.0
N A:THR221 3.6 26.0 1.0
MN A:MN1532 3.6 26.9 1.0
CA A:THR221 4.0 25.5 1.0
O A:HOH2115 4.0 34.5 1.0
C A:ASP220 4.2 25.8 1.0
CB A:ASP220 4.4 25.8 1.0
CB A:PHE224 4.4 25.6 1.0
N A:PHE224 4.4 26.3 1.0
N A:ARG222 4.5 27.0 1.0
CB A:THR221 4.5 25.6 1.0
CB A:ASP318 4.5 25.1 1.0
N A:CYS223 4.6 26.4 1.0
O A:HOH2119 4.6 23.6 1.0
CA A:ASP220 4.7 25.4 1.0
CA A:ARG222 4.8 27.1 1.0
O A:HOH2256 4.8 31.8 1.0
O A:ASP220 4.9 25.3 1.0
C A:ARG222 4.9 27.1 1.0
O A:HOH2255 4.9 30.5 1.0

Manganese binding site 3 out of 4 in 2who

Go back to Manganese Binding Sites List in 2who
Manganese binding site 3 out of 4 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn1532

b:28.5
occ:1.00
 OD2 B:ASP318 2.0 24.6 1.0
OD1 B:ASP319 2.1 30.8 1.0
OD1 B:ASP220 2.1 19.4 1.0
O B:HOH2257 2.9 23.8 1.0
CG B:ASP318 3.1 25.2 1.0
CG B:ASP319 3.1 27.7 1.0
CG B:ASP220 3.2 23.5 1.0
OD1 B:ASP318 3.5 24.2 1.0
OD2 B:ASP319 3.5 30.5 1.0
OD2 B:ASP220 3.6 26.6 1.0
MN B:MN1533 3.6 28.5 1.0
N B:ASP319 4.1 25.7 1.0
C B:ASP318 4.2 25.8 1.0
CB B:ASP319 4.3 26.2 1.0
CB B:ASP318 4.4 25.6 1.0
CA B:ASP319 4.5 25.7 1.0
CB B:ASP220 4.5 24.4 1.0
O B:ASP318 4.5 26.7 1.0
O B:HOH2161 4.5 62.3 1.0
CA B:ASP318 4.7 25.6 1.0
N B:ASP318 4.7 25.1 1.0
O B:HOH2258 4.8 25.4 1.0

Manganese binding site 4 out of 4 in 2who

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Manganese binding site 4 out of 4 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of Hepatitis C Virus NS5B Polymerase From 1B Genotype in Complex with A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn1533

b:28.5
occ:1.00
 OD1 B:ASP318 2.1 24.2 1.0
OD2 B:ASP220 2.1 26.6 1.0
O B:THR221 2.2 24.6 1.0
O B:HOH2258 2.3 25.4 1.0
O B:HOH2259 2.5 20.2 1.0
O B:HOH2257 3.0 23.8 1.0
CG B:ASP220 3.1 23.5 1.0
CG B:ASP318 3.1 25.2 1.0
C B:THR221 3.3 25.0 1.0
OD1 B:ASP220 3.4 19.4 1.0
OD2 B:ASP318 3.4 24.6 1.0
N B:THR221 3.5 24.7 1.0
MN B:MN1532 3.6 28.5 1.0
CA B:THR221 3.9 25.2 1.0
O B:HOH2113 4.2 33.2 1.0
C B:ASP220 4.2 24.5 1.0
N B:PHE224 4.4 25.6 1.0
CB B:ASP220 4.4 24.4 1.0
N B:ARG222 4.4 26.3 1.0
CB B:PHE224 4.4 26.9 1.0
CB B:THR221 4.5 25.2 1.0
CB B:ASP318 4.5 25.6 1.0
N B:CYS223 4.6 26.3 1.0
O B:HOH2117 4.6 26.6 1.0
CA B:ASP220 4.7 23.7 1.0
CA B:ARG222 4.8 27.1 1.0
C B:ARG222 4.9 26.1 1.0
O B:ASP220 5.0 23.3 1.0
CA B:PHE224 5.0 26.4 1.0

Reference:

J.M.Ontoria, E.H.Rydberg, S.Di Marco, L.Tomei, B.Attenni, S.Malancona, J.I.Martin Hernando, N.Gennari, U.Koch, F.Narjes, M.Rowley, V.Summa, S.S.Carroll, D.B.Olsen, R.De Francesco, S.Altamura, G.Migliaccio, A.Carfi. Identification and Biological Evaluation of A Series of 1H-Benzo[De]Isoquinoline-1,3(2H)-Diones As Hepatitis C Virus NS5B Polymerase Inhibitors. J. Med. Chem. V. 52 5217 2009.
ISSN: ISSN 1520-4804
PubMed: 19877603
DOI: 10.1021/JM900517T
Page generated: Sat Oct 5 15:23:53 2024

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