Structure of PDB 5twm Chain A Binding Site BS01

Receptor Information
>5twm Chain A (length=559) Species: 356411 (Hepatitis C virus JFH-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYSWTGALITPCSPEEEKLPINPLSNSSLRYHNKVYCTTSKSASQRAK
KVTFDRTQVLDAHYDSVLKDIKLAASKVSARLLTLEEACQLTPPHSARSK
YGFGAKEVRSLSGRAVNHIKSVWKDLLEDPQTPIPTTIMAKNEVFCVDGK
KPARLIVYPDLGVRVCEKMALYDITQKLPQAVMGASYGFQYSPAQRVEYL
LKAWAEKKDPMGFSYDTRCFDSTVTERDIRTEESIYQACSLPEEARTAIH
SLTERLYVGGPMFNSKGQTCGYRRCRASGVLTTSMGNTITCYVKALAACK
AAGIVAPTMLVCGDDLVVISESQGTEEDERNLRAFTEAMTRYSAPPGDPP
RPEYDLELITSCSSNVSVALGPRGRRRYYLTRDPTTPLARAAWETVRHSP
INSWLGNIIQYAPTIWVRMVLMTHFFSILMVQDTLDQNLNFEMYGSVYSV
NPLDLPAIIERLHGLDAFSMHTYSHHELTRVASALRKLGAPPLRVWKSRA
RAVRASLISRGGKAAVCGRYLFNWAVKTKLKLTPLPEARLLDLSSWFTVG
AGGGDIFHS
Ligand information
Ligand ID7NG
InChIInChI=1S/C28H29FN4O3/c1-6-31-24-20(17-8-7-9-18(14-17)25(34)33-28(2,3)4)15-21-22(26(35)30-5)23(36-27(21)32-24)16-10-12-19(29)13-11-16/h7-15H,6H2,1-5H3,(H,30,35)(H,31,32)(H,33,34)
InChIKeyWDGCNGHMLOOKQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNc1nc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC(C)(C)C
ACDLabs 12.01c24oc(c1ccc(cc1)F)c(C(=O)NC)c2cc(c3cccc(c3)C(=O)NC(C)(C)C)c(n4)NCC
OpenEye OEToolkits 2.0.6CCNc1c(cc2c(c(oc2n1)c3ccc(cc3)F)C(=O)NC)c4cccc(c4)C(=O)NC(C)(C)C
FormulaC28 H29 F N4 O3
Name5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
ChEMBLCHEMBL4278546
DrugBank
ZINC
PDB chain5twm Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5twm The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		R200 L204 L314 I363 S365 C366 S368 L384 Q414 Y415 Y448 Y452
Binding residue
(residue number reindexed from 1)		R196 L200 L310 I359 S361 C362 S364 L380 Q410 Y411 Y444 Y448
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5twm, PDBe:5twm, PDBj:5twm
PDBsum5twm
PubMed30108798
UniProtQ99IB8|POLG_HCVJF Genome polyprotein

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