Brand  (β version)

PDB ID: 2OBO

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Ligands
Code Name Style Show Link
BME Beta-mercaptoethanol PoSSuM
HUD Tert-butyl {(2s)-1-[(1r,2s,5s)-2-{[(2s,3r)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Structure summary

Code : 2OBO   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776
Release Data : 2007-07-31
Compound :
mol_id molecule chains
1 HCV NS3 protease A,C
fragment: UNP residues 1027 1207
mol_id molecule chains
2 HCV NS4A peptide B,D
fragment: UNP residues 1678 1696
mutation: C22S
Source :
mol_id organism_scientific expression_system
1 Hepatitis C virus  (taxid:11103) Escherichia coli  (taxid:562)
gene: HCV
mol_id organism_scientific
2 Hepatitis C virus  (taxid:31647)
synthetic: yes
Authors : Prongay, A.J., Guo, Z., Yao, N., Fischmann, T., Strickland, C., Myers Jr., J., Weber, P.C., Malcolm, B., Beyer, B.M., Ingram, R., Pichardo, J., Hong, Z., Prosise, W.W., Ramanathan, L., Taremi, S.S., Yarosh-Tomaine, T., Zhang, R., Senior, M., Yang, R., Arasappan, A., Bennett, F., Bogen, S.F., Chen, K., Jao, E., Liu, Y., Love, R.G., Saksena, A.K., Venkatraman, S., Girijavallabhan, V., Njoroge, F.G., Madison, V.
Keywords : ketoamide inhibitor, Viral Protein, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.6 Å )
Citation :

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.

Prongay, A.J.,Guo, Z.,Yao, N.  et al.
(2007)  J.Med.Chem.  50 : 2310 - 2318

PubMed: 17444623
DOI: 10.1021/jm060173k

Crystal structure of the hepatitis C virus NS3 protease domain complexed with a synthetic NS4A cofactor peptide.

Kim, J.L.,Morgenstern, K.A.,Lin, C.  et al.
(1996)  Cell(Cambridge,Mass.)  87 : 343 - 355

PubMed: 8861917
DOI: 10.1016/S0092-8674(00)81351-3

Hepatitis C virus NS3-4A serine protease inhibitors: SAR of P'2 moiety with improved potency.

Arasappan, A.,Njoroge, F.G.,Chan, T.Y.  et al.
(2005)  Bioorg.Med.Chem.Lett.  15 : 4180 - 4184

PubMed: 16087332
DOI: 10.1016/j.bmcl.2005.06.091

Synthesis and biological activity of macrocyclic inhibitors of hepatitis C virus (HCV) NS3 protease.

Chen, K.X.,Njoroge, F.G.,Prongay, A.  et al.
(2005)  Bioorg.Med.Chem.Lett.  15 : 4475 - 4478

PubMed: 16112859
DOI: 10.1016/j.bmcl.2005.07.033

Hepatitis C virus NS3-4A serine protease inhibitors: use of a P2-P1 cyclopropyl alanine combination for improved potency.

Bogen, S.,Saksena, A.K.,Arasappan, A.  et al.
(2005)  Bioorg.Med.Chem.Lett.  15 : 4515 - 4519

PubMed: 16112862
DOI: 10.1016/j.bmcl.2005.07.009

Mutations conferring resistance to SCH6, a novel hepatitis C virus NS3/4A protease inhibitor. Reduced RNA replication fitness and partial rescue by second-site mutations.

Yi, M.,Tong, X.,Skelton, A.  et al.
(2006)  J.Biol.Chem.  281 : 8205 - 8215

PubMed: 16352601
DOI: 10.1074/jbc.M510246200

Reaction

Chain : A, C
UniProt : Q91RS4 (Q91RS4_9HEPC)
Reaction: EC: Evidence:
Physiological Direction:
ATP + H2O = ADP + H(+) + phosphate 3.6.4.13 ARBA:ARBA00001556
-
Chain : B, D
UniProt : Q9QP06 (Q9QP06_9HEPC)
Reaction: EC: Evidence:
Physiological Direction:
ATP + H2O = ADP + H(+) + phosphate 3.6.4.13 ARBA:ARBA00001556
-
Hydrolysis of four peptide bonds in the viral precursor polyprotein, commonly with Asp or Glu in the P6 position, Cys or Thr in P1 and Ser or Ala in P1'. 3.4.21.98 ARBA:ARBA00001117
-
a ribonucleoside 5'-triphosphate + H2O = a ribonucleoside 5'- diphosphate + H(+) + phosphate 3.6.1.15 ARBA:ARBA00001491
-