Structure of PDB 4ty9 Chain A Binding Site BS01

Receptor Information
>4ty9 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
LLSQGGRAATCGKYLFNWAVKTKLKLTPLSSMFVAGYSGGDIYH
Ligand information
Ligand ID3B0
InChIInChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H,(H2,10,11)
InChIKeyRSGVKIIEIXOMPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(cn1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cnc(N)cc1
OpenEye OEToolkits 1.9.2c1cc(ncc1C(F)(F)F)N
FormulaC6 H5 F3 N2
Name5-(trifluoromethyl)pyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000019735095
PDB chain4ty9 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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PDB4ty9 A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Resolution2.78 Å
Binding residue
(original residue number in PDB)		E361 N369 S371 E481
Binding residue
(residue number reindexed from 1)		E351 N359 S361 E471
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.05,Kd=8.96mM
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:4ty9, PDBe:4ty9, PDBj:4ty9
PDBsum4ty9
PubMed25666181
UniProtD0PY27

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