Structure of PDB 2dxs Chain B Binding Site BS01

Receptor Information
>2dxs Chain B (length=517) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMK
AKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSV
WKDLLEDTVTPIDTTIMAKNEVFCVGRKPARLIVFPDLGVRVCEKMALYD
VVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDST
VTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYR
RCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESA
GTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDAS
GKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMT
HFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSY
SPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFN
WAVKTKLKLTPIPAASQ
Ligand information
Ligand IDJTP
InChIInChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyLNQWELVSNCYKDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CCCCC4)-c5ccccc5OCC3
CACTVS 3.341CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)c5cc1c(c(c2n1CCOc3ccccc23)C4CCCCC4)cc5)(C)C
FormulaC27 H30 N2 O4
NameN-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE;
2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID
ChEMBLCHEMBL216647
DrugBankDB08031
ZINCZINC000016051938
PDB chain2dxs Chain B Residue 2000 [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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PDB2dxs Discovery of Conformationally Constrained Tetracyclic Compounds as Potent Hepatitis C Virus NS5B RNA Polymerase Inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L392 A393 A395 A396 L425 H428 L492 V494 P495 W500 R503
Binding residue
(residue number reindexed from 1)		L365 A366 A368 A369 L398 H401 L465 V467 P468 W473 R476
Annotation score1
Binding affinityMOAD: ic50=0.046uM
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:2dxs, PDBe:2dxs, PDBj:2dxs
PDBsum2dxs
PubMed17125247
UniProtP26663|POLG_HCVBK Genome polyprotein

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