Brand  (β version)

PDB ID: 2XCN

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Ligands
Code Name Style Show Link
C8D N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4r)-N-{(1r)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide PoSSuM
MG Magnesium ion PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Structure summary

Code : 2XCN   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Crystal structure of HCV NS3 protease with a boronate inhibitor
Release Data : 2010-06-02
Compound :
mol_id molecule chains
1 NS3 PROTEASE A,B
fragment: PROTEASE DOMAIN, RESIDUES 1-180
other_details: TETRAHEDRAL BORATE DERIVATIVE LINKED TO OXYGEN OF S139.
mol_id molecule chains synonym
2 NS4A C,D NON-STRUCTURAL PROTEIN 4A/B
fragment: RESIDUES 21-39
other_details: K19, K20, K40 AND K41 ADDED TO FRAGMENT
Source :
mol_id organism_scientific expression_system
1 HEPATITIS C VIRUS  (taxid:11103) ESCHERICHIA COLI  (taxid:562)
strain: H
mol_id organism_scientific
2 HEPATITIS C VIRUS  (taxid:11103)
synthetic: yes
Authors : Li, X., Zhang, Y.-K., Liu, Y., Ding, C.Z., Li, Q., Zhou, Y., Plattner, J.J., Baker, S.J., Qian, X., Fan, D., Liao, L., Ni, Z.-J., White, G.V., Mordaunt, J.E., Lazarides, L.X., Slater, M.J., Jarvest, R.L., Thommes, P., Ellis, M., Edge, C.M., Hubbard, J.A., Nassau, P., McDowell, B., Skarzynski, T.J., Rowland, P., Somers, D.O., Kazmierski, W.M., Grimes, R.M., Wright, L.L., Smith, G.K., Zou, W., Wright, J., Pennicott, L.E.
Keywords : HYDROLASE, SERINE PROTEASE
Exp. method : X-RAY DIFFRACTION ( 3.02 Å )
Citation :

Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.

Li, X.,Zhang, Y.-K.,Liu, Y.  et al.
(2010)  Bioorg.Med.Chem.Lett.  20 : 3550

PubMed: 20493689
DOI: 10.1016/J.BMCL.2010.04.129

Reaction

Chain : A, B
UniProt : Q91RS4 (Q91RS4_9HEPC)
Reaction: EC: Evidence:
Physiological Direction:
ATP + H2O = ADP + H(+) + phosphate 3.6.4.13 ARBA:ARBA00001556
-
Chain : C, D
UniProt : C9WU77 (C9WU77_9HEPC)
Reaction : -