Structure of PDB 2brl Chain A Binding Site BS03

Receptor Information
>2brl Chain A (length=512) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLMVYATTSRSAGLRQKKVTFDRLQVLDDHY
RDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSK
AVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVGRKPARLIVFPDLGVRV
CEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSY
DTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNS
KGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDD
LVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSN
VSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTL
WARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGL
SAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAA
TCGKYLFNWAVK
Ligand information
Ligand IDPOO
InChIInChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)/t22-/m1/s1
InChIKeyAWVLDLUQVKNAMT-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@]1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(c2c4ccccc4)C5CCCCC5)C(=O)O
CACTVS 3.341CN1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O
CACTVS 3.341CN1CCC[CH](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O
ACDLabs 10.04O=C(O)c1ccc3c(c1)n(c(c2ccccc2)c3C4CCCCC4)CC(=O)N(CC5CCCN(C)C5)C
OpenEye OEToolkits 1.5.0CN1CCCC(C1)CN(C)C(=O)Cn2c3cc(ccc3c(c2c4ccccc4)C5CCCCC5)C(=O)O
FormulaC31 H39 N3 O3
Name3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000013646579
PDB chain2brl Chain A Residue 1534 [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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PDB2brl Interdomain Communication in Hepatitis C Virus Polymerase Abolished by Small-Molecule Inhibitors Bound to a Novel Allosteric Site
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V37 L392 A393 A395 A396 H428 L492 V494 P495 W500 R503
Binding residue
(residue number reindexed from 1)		V23 L373 A374 A376 A377 H409 L473 V475 P476 W481 R484
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:2brl, PDBe:2brl, PDBj:2brl
PDBsum2brl
PubMed15955819
UniProtP26663|POLG_HCVBK Genome polyprotein

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