Structure of PDB 4tn2 Chain A Binding Site BS01

Receptor Information
>4tn2 Chain A (length=561) Species: 10407 (Hepatitis B virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKK
VTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF
GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKP
ARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVN
TWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSL
TERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAA
KLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQP
EYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVN
SWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEP
LDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARS
VRARLLSQGGRAATCGKYLFNWAVKTKLKLFQGPAASQLDLSGWFVAGYS
GGDIYHSLSRA
Ligand information
Ligand ID33J
InChIInChI=1S/C21H23NO3S/c23-19-12-11-16(14-7-3-1-4-8-14)22(19)17-13-18(26-20(17)21(24)25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14,16H,1,3-4,7-8,11-12H2,(H,24,25)/t16-/m1/s1
InChIKeyXKVVNTKSBNWRDA-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1sc(cc1N2[CH](CCC2=O)C3CCCCC3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc(c(s2)C(=O)O)N3C(CCC3=O)C4CCCCC4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc(c(s2)C(=O)O)N3[C@H](CCC3=O)C4CCCCC4
ACDLabs 12.01O=C4N(c1cc(sc1C(=O)O)c2ccccc2)C(C3CCCCC3)CC4
CACTVS 3.385OC(=O)c1sc(cc1N2[C@H](CCC2=O)C3CCCCC3)c4ccccc4
FormulaC21 H23 N O3 S
Name3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid
ChEMBLCHEMBL3315100
DrugBank
ZINCZINC000098208390
PDB chain4tn2 Chain A Residue 900 [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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PDB4tn2 Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 Y477 I482 L497 W528
Binding residue
(residue number reindexed from 1)		L413 R416 M417 H469 S470 Y471 I476 L491 W522
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
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:4tn2, PDBe:4tn2, PDBj:4tn2
PDBsum4tn2
PubMed24986660
UniProtP26663|POLG_HCVBK Genome polyprotein

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