Structure of PDB 2brk Chain A Binding Site BS03

Receptor Information
>2brk 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 IDCMF
InChIInChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
InChIKeyZKEZEXYKYHYIMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4ccccc4)c2C5CCCCC5
ACDLabs 10.04O=C(N1CCOCC1)Cn4c2cc(C(=O)O)ccc2c(c4c3ccccc3)C5CCCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5
FormulaC27 H30 N2 O4
Name3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID
ChEMBLCHEMBL179532
DrugBankDB07570
ZINCZINC000013609946
PDB chain2brk Chain A Residue 1534 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2brk Interdomain Communication in Hepatitis C Virus Polymerase Abolished by Small-Molecule Inhibitors Bound to a Novel Allosteric Site
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V37 L392 A393 A396 H428 L492 G493 P495 R503
Binding residue
(residue number reindexed from 1)		V23 L373 A374 A377 H409 L473 G474 P476 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:2brk, PDBe:2brk, PDBj:2brk
PDBsum2brk
PubMed15955819
UniProtP26663|POLG_HCVBK Genome polyprotein

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