Structure of PDB 4tyb Chain B Binding Site BS01

Receptor Information
>4tyb Chain B (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 ID3B1
InChIInChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1
InChIKeyMWZPYQLYZXTCLZ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#CC(c1ccccc1)N2CCOCC2
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](C#N)N2CCOCC2
CACTVS 3.385N#C[CH](N1CCOCC1)c2ccccc2
CACTVS 3.385N#C[C@H](N1CCOCC1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(C#N)N2CCOCC2
FormulaC12 H14 N2 O
Name(2R)-morpholin-4-yl(phenyl)ethanenitrile
ChEMBL
DrugBank
ZINCZINC000019419070
PDB chain4tyb Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tyb A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Resolution2.93 Å
Binding residue
(original residue number in PDB)		C366 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		C356 M404 Y405 Y438
Annotation score1
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:4tyb, PDBe:4tyb, PDBj:4tyb
PDBsum4tyb
PubMed25666181
UniProtD0PY27

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