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Zinc in PDB 4ih7: Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds

Enzymatic activity of Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds:
2.7.7.48;

Protein crystallography data

The structure of Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds, PDB code: 4ih7 was solved by S.F.Harris, A.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.89 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.254, 104.919, 125.875, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 26.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds (pdb code 4ih7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds, PDB code: 4ih7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4ih7

Go back to Zinc Binding Sites List in 4ih7
Zinc binding site 1 out of 2 in the Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn601

b:89.1
occ:1.00
OD2 A:ASP66 2.0 53.2 1.0
CG A:ASP66 3.1 45.2 1.0
O A:HOH784 3.4 44.6 1.0
OD1 A:ASP66 3.5 44.9 1.0
CB A:ASP66 4.3 33.9 1.0
CB A:ASP62 4.6 28.5 1.0
O A:ASP62 4.7 27.7 1.0
C A:ASP62 4.9 28.8 1.0

Zinc binding site 2 out of 2 in 4ih7

Go back to Zinc Binding Sites List in 4ih7
Zinc binding site 2 out of 2 in the Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hepatitis C Virus Polymerase NS5B (Bk) with Fragment-Based Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn601

b:77.3
occ:1.00
OD2 B:ASP66 1.9 41.0 1.0
CG B:ASP66 2.8 35.5 1.0
O B:HOH780 2.9 38.1 1.0
OD1 B:ASP66 3.2 35.4 1.0
O B:HOH791 3.5 19.8 1.0
O B:HOH779 3.6 30.6 1.0
CB B:ASP66 4.1 31.1 1.0
O B:ASP62 4.6 31.2 1.0
CB B:ASP62 4.8 27.4 1.0
C B:ASP62 4.9 30.7 1.0

Reference:

F.X.Talamas, G.Ao-Ieong, K.A.Brameld, E.Chin, J.De Vicente, J.P.Dunn, M.Ghate, A.M.Giannetti, S.F.Harris, S.S.Labadie, V.Leveque, J.Li, A.S.Lui, K.L.Mccaleb, I.Najera, R.C.Schoenfeld, B.Wang, A.Wong. De Novo Fragment Design: A Medicinal Chemistry Approach to Fragment-Based Lead Generation. J.Med.Chem. V. 56 3115 2013.
ISSN: ISSN 0022-2623
PubMed: 23509929
DOI: 10.1021/JM4002605
Page generated: Wed Dec 16 05:24:09 2020

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