Structure of PDB 1w3c Chain B Binding Site BS03

Receptor Information

>1w3c Chain B (length=173) Species: 11104 (Hepatitis C virus (isolate 1))

ITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVC
WTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSS
DLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVG
IFRAAVCTRGVAKAVDFIPVESM

Ligand information

• Ligand ID: DN2
• InChI: InChI=1S/C26H31F2N3O7S/c1-13(2)9-18(22(33)29-17(10-19(27)28)20(32)23(34)35)30-25(38)26(11-14-5-3-4-6-16(14)31-26)12-15-7-8-39-21(15)24(36)37/h3-8,13,17-20,31-32H,9-12H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t17-,18-,20+,26-/m0/s1
• InChIKey: BEFPIHVRQQQFFB-QUPVEMFASA-N
• SMILES:
  CACTVS 3.341: CC(C)C[CH](NC(=O)[C]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[CH](CC(F)F)[CH](O)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)[C@H](C(=O)O)O)NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(=O)O
  CACTVS 3.341: CC(C)C[C@H](NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@@H](CC(F)F)[C@@H](O)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NC(CC(F)F)C(C(=O)O)O)NC(=O)C1(Cc2ccccc2N1)Cc3ccsc3C(=O)O
  ACDLabs 10.04: O=C(O)C(O)C(NC(=O)C(NC(=O)C2(Nc1ccccc1C2)Cc3c(scc3)C(=O)O)CC(C)C)CC(F)F
• Formula: C26 H31 F2 N3 O7 S
• Name: 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID;
  PEPTIDOMIMETIC INHIBITOR
• ZINC: ZINC000058661206
• PDB chain: 1w3c Chain B Residue 1176

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1w3c The Design and Enzyme-Bound Crystal Structure of Indoline Based Peptidomimetic Inhibitors of Hepatitis C Virus Ns3 Protease
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): H57 K136 G137 S139 R155 A156 A157
• Binding residue (residue number reindexed from 1): H55 K134 G135 S137 R153 A154 A155
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D81 G137 S139
• Catalytic site (residue number reindexed from 1): H55 D79 G135 S137
• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.21.98: hepacivirin.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis
• GO:0019087 transformation of host cell by virus

External links

• PDB: RCSB:1w3c, PDBe:1w3c, PDBj:1w3c
• PDBsum: 1w3c
• PubMed: 15588076
• UniProt: P26662|POLG_HCVJA Genome polyprotein