Structure of PDB 3mww Chain B Binding Site BS01

Receptor Information
>3mww Chain B (length=541) Species: 420174 (Hepatitis C virus isolate HC-J4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVL
KEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNH
IRSVWEDLLEDTETPIDTTIMAKSEVFCVQGRKPARLIVFPDLGVRVCEK
MALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTR
CFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQ
NCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVV
ICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSV
AHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWAR
MILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAF
TLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCG
RYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
Ligand information
Ligand IDBIW
InChIInChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34)
InChIKeyAVHJWNFYNLONQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1C(=O)O)n(c(c2C3CCCCC3)c4ccoc4)CC(=O)N5CCC(CC5)C(=O)O
ACDLabs 12.01O=C(O)C5CCN(C(=O)Cn2c1c(ccc(C(=O)O)c1)c(c2c3ccoc3)C4CCCCC4)CC5
CACTVS 3.370OC(=O)C1CCN(CC1)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5cocc5)C(O)=O
FormulaC27 H30 N2 O6
Name1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid
ChEMBLCHEMBL604956
DrugBank
ZINCZINC000038851281
PDB chain3mww Chain B Residue 577 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mww Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A396 H428 L492 V494 P495 W500 R503
Binding residue
(residue number reindexed from 1)		A374 H406 L470 V472 P473 W478 R481
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,IC50=57nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3mww, PDBe:3mww, PDBj:3mww
PDBsum3mww
PubMed20942454
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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