Structure of PDB 5tri Chain B Binding Site BS01

Receptor Information
>5tri Chain B (length=545) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMK
AKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSV
WKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEK
MALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTR
CFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQ
NCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVV
ICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSV
AHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWAR
MILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAF
SLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCG
KYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRA
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 chain5tri 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]
PDB5tri Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L392 A395 A396 I424 H428 L492 G493 V494 P495 P496 R498 V499 W500 R503
Binding residue
(residue number reindexed from 1)		L370 A373 A374 I402 H406 L470 G471 V472 P473 P474 R476 V477 W478 R481
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:5tri, PDBe:5tri, PDBj:5tri
PDBsum5tri
PubMed27908764
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

[Back to BioLiP]