Structure of PDB 3tpt Chain B Binding Site BS01

Receptor Information
>3tpt Chain B (length=419) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLVTWMNNQRVGELTKLANGAHTFKYAPEWLASRYARPLSLSLPLQRGNI
TSDAVFNFFDNLLPDSPIVRDRIVKRYHAKSRQPFDLLSEIGRDSVGAVT
LIPEDETVTHPIMAWEKLTEARLEEVLTAYKADIPLGMIREENDFRISVA
GAQEKTALLRIGNDWCIPKGITPTTHIIKLPQSVDNEYYCLLLAKELGLN
VPDAEIIKAGNVRALAVERFDRRWNARRTVLLRLPQEDMCQTFGLPSSVK
YESDGGPGIARIMAFLMGSSEALKDRYDFMKFQVFQWLIGATQGHAKNFS
VFIQAGGSYRLTPFYDIISAFPVLGGTGIHISDLKLAMGLNASKGKKTAI
DKIYPRHFLATAKVLRFPEVQMHEILSDFARMIPAALDNVKTSLPTDFPE
NVVTAVESNVLRLHGRLSR
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3tpt Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3tpt Role of Unusual P Loop Ejection and Autophosphorylation in HipA-Mediated Persistence and Multidrug Tolerance.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V98 V151 A152 G153 Q155 K157 I179 K181 P218 R235 F236 D237 Y331 D332
Binding residue
(residue number reindexed from 1)		V96 V149 A150 G151 Q153 K155 I177 K179 P202 R219 F220 D221 Y315 D316
Annotation score5
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:3tpt, PDBe:3tpt, PDBj:3tpt
PDBsum3tpt
PubMed22999936
UniProtP23874|HIPA_ECOLI Serine/threonine-protein kinase toxin HipA (Gene Name=hipA)

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