Structure of PDB 3tpv Chain B Binding Site BS01

Receptor Information
>3tpv Chain B (length=421) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPKLVTWMNNQRVGELTKLANGAHTFKYAPEWLASRYARPLSLSLPLQRG
NITSDAVFNFFDNLLPDSPIVRDRIVKRYHAKSRQPFDLLSEIGRDSVGA
VTLIPPIMAWEKLTEARLEEVLTAYKGMIDFRISVAGAQEKTALLRIGND
WCIPKGITPTTHIIKLPIGEIRQPNATLDLSQSVDNEYYCLLLAKELGLN
VPDAEIIKAGNVRALAVERFDRRWNARRTVLLRLPQEDMCQTFGLPSSVK
YESDGGPGIARIMAFLMGSSEALKDRYDFMKFQVFQWLIGATDGHAKNFS
VFIQAGGSYRLTPFYDIISAFPVLGGTGIHISDLKLAMGLNASKGKKTAI
DKIYPRHFLATAKVLRFPEVQMHEILSDFARMIPAALDNVKTSLPTDFPE
NVVTAVESNVLRLHGRLSREY
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain3tpv Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tpv Role of Unusual P Loop Ejection and Autophosphorylation in HipA-Mediated Persistence and Multidrug Tolerance.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I179 R235 F236 D237 Y331
Binding residue
(residue number reindexed from 1)		I163 R219 F220 D221 Y315
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0000976 transcription cis-regulatory region binding
GO:0001217 DNA-binding transcription repressor activity
GO:0003677 DNA binding
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0043565 sequence-specific DNA binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006355 regulation of DNA-templated transcription
GO:0016310 phosphorylation
GO:0022611 dormancy process
GO:0040008 regulation of growth
GO:0044010 single-species biofilm formation
GO:0045892 negative regulation of DNA-templated transcription
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol
GO:0032993 protein-DNA complex
GO:0110001 toxin-antitoxin complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tpv, PDBe:3tpv, PDBj:3tpv
PDBsum3tpv
PubMed22999936
UniProtP23874|HIPA_ECOLI Serine/threonine-protein kinase toxin HipA (Gene Name=hipA)

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