Atomistry » Manganese » PDB 2who-2ypp » 2who
Atomistry »
  Manganese »
    PDB 2who-2ypp »
      2who »

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

Go back to Manganese Binding Sites List in 2who
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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy