Brand  (β version)

PDB ID: 3KNX

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Ligands
Code Name Style Show Link
ZN Zinc ion PoSSuM
JZT (2r)-2-{(3s,13s,16as,17ar,17bs)-13-[({(1s)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2h-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide PoSSuM
BME Beta-mercaptoethanol PoSSuM
Non-standard Residues
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Structure summary

Code : 3KNX   PDBj   RCSB PDB   PDBe
Header : VIRAL PROTEIN
Title : HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor
Release Data : 2010-10-27
Compound :
mol_id molecule chains
1 HCV NS3 Protease A,C
fragment: Protease domain, UNP residues 1027-1207
mol_id molecule chains
2 HCV NS4a peptide B,D
fragment: UNP residues 1678-1696
mutation: C28S
Source :
mol_id organism_scientific expression_system
1 Hepatitis C virus subtype 1a  (taxid:63746) Escherichia coli  (taxid:562)
strain: H77 Strain of genotype 1a
gene: NS3
expression_system_strain: BL21(DE3)
expression_system_vector_type: pET-3a
mol_id organism_scientific
2
synthetic: yes
other_details: Peptides were synthesized using Fmoc solid-phase chemistry on an ABI 431 synthesizer (Foster City, CA). Preloaded 2-chlorotrityl chloride resin or Wang resin was used for the solid phase assembly of NS4A activator peptide. The sequence of the peptide was Lys-Lys-Gly-Ser-Val-Val-Ile-Val-Gly-Arg-Ile-Ile-Leu-Ser-Gly-Arg-Pro-Ala-Ile-Val-Pro-Lys-Lys-OH. Trifunctional residue sidechain protecting groups included tert-butyl for Ser, tert-butoxycarbonyl for Lys, and 2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl for Arg. Cleavage and sidechain deprotection was accomplished using 92.5% trifluoroacetic acid, with 2.5% each of water, ethanedithiol and triisopropylsilane for 2 hours. The peptide was purified by reversed phase HPLC. The peptide molecular weight was confirmed by electrospray ionization mass spectrometry.
Authors : Venkatraman, S., Velazquez, F., Wu, W., Blackman, M., Chen, K.X., Bogen, S., Nair, L., Tong, X., Chase, R., Hart, A., Agrawal, S., Pichardo, J., Prongay, A., Cheng, K.-C., Girijavallabhan, V., Piwinski, J., Shih, N.-Y., Njoroge, F.G.
Keywords : Hepatitis C Virus, NS3 Protease Domain, serine protease, macrocyclic ketoamide inhibitor, ATP-binding, Envelope protein, Helicase, Hydrolase, Membrane, Nucleotide-binding, RNA replication, Transmembrane, VIRAL PROTEIN
Exp. method : X-RAY DIFFRACTION ( 2.65 Å )
Citation :

Discovery and structure-activity relationship of P1-P3 ketoamide derived macrocyclic inhibitors of hepatitis C virus NS3 protease.

Venkatraman, S.,Velazquez, F.,Wu, W.  et al.
(2009)  J.Med.Chem.  52 : 336 - 346

PubMed: 19102654
DOI: 10.1021/jm800940u

Reaction

Chain : B, D
UniProt : Q9ELS8 (Q9ELS8_9HEPC)
Reaction: EC: Evidence:
Physiological Direction:
ATP + H2O = ADP + H(+) + phosphate 3.6.4.13 ARBA:ARBA00001556
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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
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a ribonucleoside 5'-triphosphate + H2O = a ribonucleoside 5'- diphosphate + H(+) + phosphate 3.6.1.15 ARBA:ARBA00001491
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