Structure of PDB 3igv Chain B Binding Site BS01

Receptor Information

>3igv Chain B (length=557) Species: 11105 (Hepatitis C virus (isolate BK))

SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYH

Ligand information

• Ligand ID: B80
• InChI: InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,25,28H,3,11-12H2,1-2H3,(H,24,26)/t16-/m0/s1
• InChIKey: GOKCBBJQDMIWKP-INIZCTEOSA-N
• SMILES:
  CACTVS 3.352: CC[CH]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
  ACDLabs 11.02: Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)CC4CC
  CACTVS 3.352: CC[C@H]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
  OpenEye OEToolkits 1.7.0: CC[C@H]1CC(=C(C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)O
  OpenEye OEToolkits 1.7.0: CCC1CC(=C(C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)O
• Formula: C22 H23 F N4 O6 S2
• Name: N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
• ChEMBL: CHEMBL567165
• ZINC: ZINC000053119654
• PDB chain: 3igv Chain B Residue 579

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3igv 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): R200 S288 N291 D318 C366 S368 L384 M414 Y415 Y448 S556
• Binding residue (residue number reindexed from 1): R195 S283 N286 D313 C361 S363 L379 M409 Y410 Y443 S551
• Annotation score: 1

Enzymatic activity

• 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:0003723 RNA binding
• GO:0003968 RNA-dependent RNA polymerase activity

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:3igv, PDBe:3igv, PDBj:3igv
• PDBsum: 3igv
• PubMed: 19796938
• UniProt: P26663|POLG_HCVBK Genome polyprotein