Structure of PDB 3udl Chain D Binding Site BS01

Receptor Information
>3udl Chain D (length=555) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPLSNSLLRHHNMVYATTSRSAGLRQKKVT
FDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGY
GAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPAR
LIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTW
KSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTE
RLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKL
QDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEY
DLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSW
LGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLD
LPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVR
ARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGG
DIYHS
Ligand information
Ligand IDKLI
InChIInChI=1S/C31H26F5N5O2/c1-39-9-11-40(12-10-39)27-16-26-22(15-25(27)33)29(42)23(30-37-28(43-38-30)13-19-5-3-2-4-6-19)18-41(26)17-20-7-8-21(14-24(20)32)31(34,35)36/h2-8,14-16,18H,9-13,17H2,1H3
InChIKeyBZDUJTPAUCQOHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(c(F)c1)CN4c6c(C(=O)C(c2nc(on2)Cc3ccccc3)=C4)cc(F)c(N5CCN(C)CC5)c6
CACTVS 3.370CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F)C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5
OpenEye OEToolkits 1.7.2CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4F)C(F)(F)F)c5nc(on5)Cc6ccccc6
FormulaC31 H26 F5 N5 O2
Name3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one
ChEMBLCHEMBL1933568
DrugBank
ZINCZINC000073222785
PDB chain3udl Chain D Residue 571 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3udl Quinolones as HCV NS5B polymerase inhibitors.
Resolution2.174 Å
Binding residue
(original residue number in PDB)		R422 M423 H475 S476 Y477 P479 I482 N483 V485 A486 W528
Binding residue
(residue number reindexed from 1)		R414 M415 H467 S468 Y469 P471 I474 N475 V477 A478 W520
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3udl, PDBe:3udl, PDBj:3udl
PDBsum3udl
PubMed21145235
UniProtP26663|POLG_HCVBK Genome polyprotein

[Back to BioLiP]