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Zinc in PDB 4ktc: NS3/NS4A Protease with Inhibitor

Enzymatic activity of NS3/NS4A Protease with Inhibitor

All present enzymatic activity of NS3/NS4A Protease with Inhibitor:
3.4.21.98; 3.6.1.15; 3.6.4.13;

Protein crystallography data

The structure of NS3/NS4A Protease with Inhibitor, PDB code: 4ktc was solved by H.Zhang, J.Ballard, G.P.A.Vigers, B.J.Brandhuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.46 / 2.30
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 72.988, 72.988, 127.480, 90.00, 90.00, 120.00
R / Rfree (%) 20.6 / 25.8

Zinc Binding Sites:

The binding sites of Zinc atom in the NS3/NS4A Protease with Inhibitor (pdb code 4ktc). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the NS3/NS4A Protease with Inhibitor, PDB code: 4ktc:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4ktc

Go back to Zinc Binding Sites List in 4ktc
Zinc binding site 1 out of 2 in the NS3/NS4A Protease with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of NS3/NS4A Protease with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn201

b:66.4
occ:1.00
SG A:CYS99 2.2 62.4 1.0
SG A:CYS97 2.3 50.9 1.0
O A:HOH310 2.3 35.0 1.0
SG A:CYS145 2.4 57.2 1.0
CB A:CYS145 3.1 53.1 1.0
N A:CYS99 3.1 58.1 1.0
CB A:CYS99 3.4 61.5 1.0
N A:THR98 3.4 57.5 1.0
OG A:SER147 3.6 70.1 1.0
CB A:CYS97 3.6 53.5 1.0
CA A:CYS99 3.8 61.2 1.0
CA A:CYS97 4.0 57.5 1.0
C A:THR98 4.1 58.5 1.0
C A:CYS97 4.2 59.1 1.0
CA A:THR98 4.3 58.7 1.0
N A:GLY100 4.3 60.2 1.0
C A:CYS99 4.4 60.5 1.0
CB A:HIS149 4.5 66.7 1.0
CA A:CYS145 4.6 52.0 1.0
CB A:SER147 4.7 63.8 1.0
CG A:HIS149 4.8 75.6 1.0
N A:SER101 4.9 52.3 1.0

Zinc binding site 2 out of 2 in 4ktc

Go back to Zinc Binding Sites List in 4ktc
Zinc binding site 2 out of 2 in the NS3/NS4A Protease with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of NS3/NS4A Protease with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn201

b:72.7
occ:1.00
SG C:CYS145 2.1 58.4 1.0
SG C:CYS97 2.4 46.5 1.0
CB C:CYS99 2.6 54.9 1.0
SG C:CYS99 2.9 67.1 1.0
N C:CYS99 3.2 57.7 1.0
CB C:CYS145 3.2 53.6 1.0
CA C:CYS99 3.4 56.5 1.0
CB C:CYS97 3.5 49.3 1.0
CA C:CYS97 3.8 48.0 1.0
N C:THR98 3.9 51.8 1.0
CB C:HIS149 4.0 51.9 1.0
C C:CYS97 4.3 50.6 1.0
C C:THR98 4.4 55.8 1.0
CG C:HIS149 4.5 56.5 1.0
C C:CYS99 4.6 55.9 1.0
OG C:SER147 4.7 60.5 1.0
CA C:CYS145 4.7 51.5 1.0
ND1 C:HIS149 4.7 58.0 1.0
CA C:THR98 4.7 57.4 1.0
CB C:SER147 4.8 58.1 1.0
N C:GLY100 4.9 56.1 1.0

Reference:

Y.Jiang, S.W.Andrews, K.R.Condroski, B.Buckman, V.Serebryany, S.Wenglowsky, A.L.Kennedy, M.R.Madduru, B.Wang, M.Lyon, G.A.Doherty, B.T.Woodard, C.Lemieux, M.G.Do, H.Zhang, J.Ballard, G.Vigers, B.J.Brandhuber, P.Stengel, J.A.Josey, L.Beigelman, L.Blatt, S.D.Seiwert. Discovery of Danoprevir (Itmn-191/R7227), A Highly Selective and Potent Inhibitor of Hepatitis C Virus (Hcv) NS3/4A Protease. J.Med.Chem. V. 57 1753 2014.
ISSN: ISSN 0022-2623
PubMed: 23672640
DOI: 10.1021/JM400164C
Page generated: Wed Dec 16 05:29:48 2020

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