Structure of PDB 4ty8 Chain A Binding Site BS01

Receptor Information
>4ty8 Chain A (length=544) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPNSLLRHHNMVYATTSRSAGLRQKKVTFD
RLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGA
KDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLI
VFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKS
KKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERL
YIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQD
CTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDL
ELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLG
NIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLP
QIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRAR
LLSQGGRAATCGKYLFNWAVKTKLKLTPISGWFVAGYSGGDIYH
Ligand information
Ligand ID3AV
InChIInChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChIKeyFXFYOPQLGGEACP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)C=CC(=O)O2
CACTVS 3.385Cc1ccc2OC(=O)C=Cc2c1
ACDLabs 12.01O=C2Oc1ccc(cc1C=C2)C
FormulaC10 H8 O2
Name6-methyl-2H-chromen-2-one
ChEMBLCHEMBL443436
DrugBank
ZINCZINC000000057740
PDB chain4ty8 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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PDB4ty8 A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Resolution2.78 Å
Binding residue
(original residue number in PDB)		P197 C366 S368 Y448
Binding residue
(residue number reindexed from 1)		P187 C356 S358 Y438
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.03,Kd=9.31mM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
GO:0008236 serine-type peptidase activity
GO:0016887 ATP hydrolysis activity
GO:0034062 5'-3' RNA polymerase activity
Biological Process
GO:0001172 RNA-templated transcription
GO:0039654 fusion of virus membrane with host endosome membrane
GO:0039694 viral RNA genome replication
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ty8, PDBe:4ty8, PDBj:4ty8
PDBsum4ty8
PubMed25666181
UniProtD0PY27

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