Structure of PDB 4tyb Chain C Binding Site BS01

Receptor Information
>4tyb Chain C (length=545) [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
LLSQGGRAATCGKYLFNWAVKTKLKLTPIPSGWFVAGYSGGDIYH
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 C 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)		F193 C366 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		F183 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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4tyb, PDBe:4tyb, PDBj:4tyb
PDBsum4tyb
PubMed25666181
UniProtD0PY27

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