Structure of PDB 4dru Chain A Binding Site BS01

Receptor Information
>4dru Chain A (length=549) 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]
SMSYTWTGALITPCAAEESKLPHHNMVYATTSRSASLRQKKVTFDRLQVL
DDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRN
LSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQGRKPARLIVFPD
LGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCP
MGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGG
PLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTML
VNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELIT
SCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIM
YAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIE
RLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQ
GGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
Ligand information
Ligand ID0LN
InChIInChI=1S/C32H38N4O5S/c1-34-15-7-8-16-35(2)42(39,40)33-31(37)22-11-13-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)12-14-26(23)30(36)29(27)21-9-5-4-6-10-21/h11-14,17-19,21H,4-10,15-16,20H2,1-3H3,(H,33,37)
InChIKeyLTHKMHZATSPXJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C
CACTVS 3.370COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1
ACDLabs 12.01O=C2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O)N(C)CCCCN2C)ccc3c4C5CCCCC5)C6
FormulaC32 H38 N4 O5 S
Name13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
ChEMBLCHEMBL2043027
DrugBank
ZINCZINC000084727663
PDB chain4dru Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4dru Structure-based macrocyclization yields hepatitis C virus NS5B inhibitors with improved binding affinities and pharmacokinetic properties.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V37 A395 A396 H428 L492 V494 P495 W500 R503
Binding residue
(residue number reindexed from 1)		V27 A381 A382 H414 L478 V480 P481 W486 R489
Annotation score1
Binding affinityMOAD: Kd=2.4nM
PDBbind-CN: -logKd/Ki=8.62,Kd=2.4nM
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:4dru, PDBe:4dru, PDBj:4dru
PDBsum4dru
PubMed22473861
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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