Brand  (β version)

PDB ID: 2A4Q

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Ligands
Code Name Style Show Link
BME Beta-mercaptoethanol PoSSuM
FNH (2r)-({N-[(3s)-3-({[(3s,6s)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)acetic acid PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 2A4Q   PDBj   RCSB PDB   PDBe
Header : VIRAL PROTEIN
Title : HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
Release Data : 2006-07-04
Compound :
mol_id molecule chains
1 NS3 protease/helicase' A,C
fragment: protease domain, residues 1-181
mol_id molecule chains
2 NS4a peptide B,D
fragment: residues 21-39
Source :
mol_id organism_scientific expression_system
1 Hepatitis C virus  (taxid:11103) Escherichia coli  (taxid:562)
mol_id organism_scientific
2
synthetic: yes
other_details: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE OF THE PROTEIN IS NATURALLY FOUND IN HEPATITIS C VIRUS TYPE 1B.
Authors : Chen, K.X., Njoroge, F.G., Prongay, A., Pichardo, J., Madison, V., Girijavallabhan, V.
Keywords : Viral Protein
Exp. method : X-RAY DIFFRACTION ( 2.45 Å )
Citation :

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

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 P2' 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

The Crystal Structure of Hepatitis C Virus NS3 proteinase Reveals a Trypsin-like fold and a Structural Zinc Binding Site.

Love, R.A.,Parge, H.E.,Wickersham, J.A.  et al.
(1996)  Cell(Cambridge,Mass.)  87 : 331 - 342

PubMed: 8861916
DOI: 10.1016/S0092-8674(00)81350-1

Complex of NS3 protease and NS4a peptide of BK strain hepatitis C virus: A 2.2A resolution structure in a hexagonal crystal form.

Yan, Y.,Li, Y.,Munshi, S.  et al.
(1998)  Protein Sci.  7 : 837 - 837

PubMed: 9568891

Inhibition of the Hepatitis C Virus NS3/4A Protease. The Crystal Structures of Two protease-inhibitor complexes.

DiMarco, S.,Rizzi, M.,Volpari, C.  et al.
(2000)  J.Biol.Chem.  10 : 7152 - 7157

PubMed: 10702283
DOI: 10.1074/jbc.275.10.7152

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 : O39914 (O39914_9HEPC)
Reaction : -