Structure of PDB 2xwy Chain A Binding Site BS01

Receptor Information
>2xwy Chain A (length=507) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEM
KAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHS
VWKDLLEDTVTPIDTTIMAKNEVFCVQPGRKPARLIVFPDLGVRVCEKMA
LYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCF
DSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNC
GYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVIC
ESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAH
DASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMI
LMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSL
HSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKY
LFNWAVK
Ligand information
Ligand IDIB8
InChIInChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKeyYQUCBFIQSJVCOR-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)CCN(C)[CH]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)CC[N@@](C)[C@@H]1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O
CACTVS 3.352CN(C)CCN(C)[C@H]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
ACDLabs 12.01[O-]C(=O)c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN(C)C)C)C3)c5
OpenEye OEToolkits 1.6.1CN(C)CCN(C)C1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O
FormulaC29 H37 N3 O3
Name(7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
ChEMBLCHEMBL1233524
DrugBank
ZINCZINC000058661211
PDB chain2xwy Chain A Residue 1532 [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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PDB2xwy Discovery of (7R)-14-Cyclohexyl-7-{[2-(Dimethylamino)Ethyl] (Methyl)Amino}-7,8-Dihydro-6H-Indolo[1,2-E][1,5] Benzoxazocine -11-Carboxylic Acid (Mk-3281), a Potent and Orally Bioavailable Finger-Loop Inhibitor of the Hepatitis C Virus Ns5B Polymerase
Resolution2.53 Å
Binding residue
(original residue number in PDB)		V37 A395 A396 H428 G493 V494 P495 R503
Binding residue
(residue number reindexed from 1)		V16 A371 A372 H404 G469 V470 P471 R479
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.22,IC50=6uM
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:2xwy, PDBe:2xwy, PDBj:2xwy
PDBsum2xwy
PubMed21141896
UniProtP26663|POLG_HCVBK Genome polyprotein

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