Atomistry » Zinc » PDB 2o6m-2om1 » 2oc1
Atomistry »
  Zinc »
    PDB 2o6m-2om1 »
      2oc1 »

Zinc in PDB 2oc1: Structure of the Hcv NS3/4A Protease Inhibitor CVS4819

Protein crystallography data

The structure of Structure of the Hcv NS3/4A Protease Inhibitor CVS4819, PDB code: 2oc1 was solved by A.J.Prongay, Z.Guo, N.Yao, T.Fischmann, C.Strickland, J.Myers Jr., P.C.Weber, B.Malcolm, B.M.Beyer, R.Ingram, J.Pichardo, Z.Hong, W.W.Prosise, L.Ramanathan, S.S.Taremi, T.Yarosh-Tomaine, R.Zhang, M.Senior, R.Yang, A.Arasappan, F.Bennett, S.F.Bogen, K.Chen, E.Jao, Y.Liu, R.G.Love, A.K.Saksena, S.Venkatraman, V.Girijavallabhan, F.G.Njoroge, V.Madison, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.70
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 222.936, 222.936, 75.158, 90.00, 90.00, 120.00
R / Rfree (%) 18.9 / 25.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of the Hcv NS3/4A Protease Inhibitor CVS4819 (pdb code 2oc1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of the Hcv NS3/4A Protease Inhibitor CVS4819, PDB code: 2oc1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 2oc1

Go back to Zinc Binding Sites List in 2oc1
Zinc binding site 1 out of 2 in the Structure of the Hcv NS3/4A Protease Inhibitor CVS4819


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the Hcv NS3/4A Protease Inhibitor CVS4819 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn901

b:56.1
occ:1.00
O A:HOH1009 1.5 26.3 1.0
SG A:CYS97 2.1 36.8 1.0
SG A:CYS99 2.1 53.2 1.0
SG A:CYS145 2.3 46.5 1.0
CB A:CYS145 3.3 39.2 1.0
CB A:CYS99 3.4 53.2 1.0
CB A:CYS97 3.4 48.4 1.0
N A:THR98 3.8 59.3 1.0
CA A:CYS97 3.8 49.9 1.0
N A:CYS99 3.9 57.4 1.0
CA A:CYS99 4.2 53.2 1.0
C A:CYS97 4.2 56.3 1.0
C A:THR98 4.3 61.3 1.0
CB A:HIS149 4.4 37.1 1.0
CB A:ALA147 4.5 39.1 1.0
OG A:SER101 4.6 75.6 1.0
CA A:THR98 4.7 61.7 1.0
CA A:CYS145 4.7 38.4 1.0
CG A:HIS149 4.8 44.9 1.0
O A:THR98 4.8 63.4 1.0
C A:CYS99 4.9 54.7 1.0
N A:GLY100 4.9 56.0 1.0
CD2 A:HIS149 5.0 51.9 1.0

Zinc binding site 2 out of 2 in 2oc1

Go back to Zinc Binding Sites List in 2oc1
Zinc binding site 2 out of 2 in the Structure of the Hcv NS3/4A Protease Inhibitor CVS4819


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of the Hcv NS3/4A Protease Inhibitor CVS4819 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn902

b:38.3
occ:1.00
O C:HOH903 1.9 7.0 1.0
SG C:CYS145 2.1 33.6 1.0
SG C:CYS97 2.1 31.4 1.0
SG C:CYS99 2.3 31.9 1.0
CB C:CYS97 3.4 31.7 1.0
CB C:CYS99 3.4 40.1 1.0
CB C:CYS145 3.4 24.9 1.0
N C:CYS99 3.6 45.9 1.0
CA C:CYS97 3.8 35.6 1.0
N C:THR98 3.9 39.6 1.0
CA C:CYS99 4.0 44.8 1.0
CB C:HIS149 4.2 25.2 1.0
C C:CYS97 4.3 37.2 1.0
CB C:ALA147 4.4 24.4 1.0
ND1 C:HIS149 4.6 32.7 1.0
CG C:HIS149 4.6 28.7 1.0
C C:CYS99 4.6 46.0 1.0
N C:GLY100 4.7 46.1 1.0
C C:THR98 4.7 45.6 1.0
CA C:CYS145 4.8 24.3 1.0
N C:ALA147 4.8 31.4 1.0
CE1 A:TYR105 4.9 44.6 1.0
CA C:THR98 5.0 39.4 1.0

Reference:

A.J.Prongay, Z.Guo, N.Yao, J.Pichardo, T.Fischmann, C.Strickland, J.Myers Jr., P.C.Weber, B.M.Beyer, R.Ingram, Z.Hong, W.W.Prosise, L.Ramanathan, S.S.Taremi, T.Yarosh-Tomaine, R.Zhang, M.Senior, R.S.Yang, B.Malcolm, A.Arasappan, F.Bennett, S.L.Bogen, K.Chen, E.Jao, Y.T.Liu, R.G.Lovey, A.K.Saksena, S.Venkatraman, V.Girijavallabhan, F.G.Njoroge, V.Madison. Discovery of the Hcv NS3/4A Protease Inhibitor (1R,5S)-N-[3-Amino-1-(Cyclobutylmethyl)-2,3-Dioxopropyl]-3- [2(S)-[[[(1,1-Dimethylethyl)Amino]Carbonyl]Amino]-3, 3-Dimethyl-1-Oxobutyl]- 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexan-2(S)-Carboxamide (Sch 503034) II. Key Steps in Structure-Based Optimization. J.Med.Chem. V. 50 2310 2007.
ISSN: ISSN 0022-2623
PubMed: 17444623
DOI: 10.1021/JM060173K
Page generated: Thu Oct 17 02:34:49 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