Structure of PDB 5trh Chain A Binding Site BS01

Receptor Information
>5trh Chain A (length=550) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKA
KASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVW
KDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKM
ALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRC
FDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQN
CGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVI
CESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVA
HDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARM
ILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFS
LHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGK
YLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFM
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 chain5trh Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5trh Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A395 A396 I424 H428 L492 G493 V494 P495 P496 R498 W500 R503
Binding residue
(residue number reindexed from 1)		A372 A373 I401 H405 L469 G470 V471 P472 P473 R475 W477 R480
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:5trh, PDBe:5trh, PDBj:5trh
PDBsum5trh
PubMed27908764
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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