Structure of PDB 5pzn Chain B Binding Site BS01

Receptor Information
>5pzn Chain B (length=540) Species: 333284 (Hepatitis C virus (isolate Con1)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKA
KASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVW
KDLLEDTETPIDTTIMAKNEVFCVQPGGRKPARLIVFPDLGVRVCEKMAL
YDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFD
STVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCG
YRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICE
SAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHD
ASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMIL
MTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLH
SYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYL
FNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLS
Ligand information
Ligand ID23E
InChIInChI=1S/C38H38N4O5/c43-32-23-42-31-22-26(15-18-29(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-30(28)40-32)36(46)41-38(20-6-7-21-38)37(47)39-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25H,1-3,6-9,20-21,23H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b19-14+
InChIKeyHDBNVTWMHMMKNY-XMHGGMMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3c(c4ccc(cc4n3CC(=O)N2)C(=O)NC5(CCCC5)C(=O)Nc6ccc(cc6)/C=C/C(=O)O)C7CCCCC7
CACTVS 3.370OC(=O)/C=C/c1ccc(NC(=O)C2(CCCC2)NC(=O)c3ccc4c(c3)n5CC(=O)Nc6ccccc6c5c4C7CCCCC7)cc1
ACDLabs 12.01O=C(O)\C=C\c1ccc(cc1)NC(=O)C7(NC(=O)c4ccc3c(c2c5c(NC(=O)Cn2c3c4)cccc5)C6CCCCC6)CCCC7
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3c(c4ccc(cc4n3CC(=O)N2)C(=O)NC5(CCCC5)C(=O)Nc6ccc(cc6)C=CC(=O)O)C7CCCCC7
CACTVS 3.370OC(=O)C=Cc1ccc(NC(=O)C2(CCCC2)NC(=O)c3ccc4c(c3)n5CC(=O)Nc6ccccc6c5c4C7CCCCC7)cc1
FormulaC38 H38 N4 O5
Name(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid
ChEMBLCHEMBL1738707
DrugBank
ZINCZINC000059826499
PDB chain5pzn Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5pzn Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L392 A395 A396 H428 L492 G493 V494 P495 R498 V499 W500 R503
Binding residue
(residue number reindexed from 1)		L367 A370 A371 H403 L467 G468 V469 P470 R473 V474 W475 R478
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5pzn, PDBe:5pzn, PDBj:5pzn
PDBsum5pzn
PubMed28430437
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

[Back to BioLiP]