Structure of PDB 4tya Chain B Binding Site BS01

Receptor Information
>4tya 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 ID3AE
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKeySWKPKONEIZGROQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(C(=O)O)cc1
CACTVS 3.385OC(=O)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)O)C(F)(F)F
FormulaC8 H5 F3 O2
Name4-(trifluoromethyl)benzoic acid
ChEMBLCHEMBL443234
DrugBank
ZINCZINC000006661362
PDB chain4tya 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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PDB4tya A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Resolution2.94 Å
Binding residue
(original residue number in PDB)		C366 L384 Y448
Binding residue
(residue number reindexed from 1)		C356 L374 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
View graph for
Cellular Component
External links
PDB RCSB:4tya, PDBe:4tya, PDBj:4tya
PDBsum4tya
PubMed25666181
UniProtD0PY27

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