Structure of PDB 3fbr Chain A Binding Site BS01

Receptor Information
>3fbr Chain A (length=436) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKLVTWMNNQRVGELTKLANGAHTFKYAPEWLASRYARPLSLSLPLQRGN
ITSDAVFNFFDNLLPDSPIVRDRIVKRYHAKSRQPFDLLSEIGRDSVGAV
TLIPEDETVTHPIMAWEKLTEARLEEVLTAYKADIPLGMIREENDFRISV
AGAQEKTALLRIGNDWCIPKGITPTTHIIKLPIGEIRQPNATLDLSQSVD
NEYYCLLLAKELGLNVPDAEIIKAGNVRALAVERFDRRWNAERTVLLRLP
QEDMCQTFGLPSSVKYESDGGPGIARIMAFLMGSSEALKDRYDFMKFQVF
QWLIGATQGHAKNFSVFIQAGGSYRLTPFYDIISAFPVLGGTGIHISDLK
LAMGLNASKGKKTAIDKIYPRHFLATAKVLRFPEVQMHEILSDFARMIPA
ALDNVKTSLPTDFPENVVTAVESNVLRLHGRLSREY
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain3fbr Chain A Residue 500 [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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PDB3fbr Molecular mechanisms of HipA-mediated multidrug tolerance and its neutralization by HipB.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		G153 A154 Q155 K157 K181 R235 F236 Q309 Y331 D332
Binding residue
(residue number reindexed from 1)		G152 A153 Q154 K156 K180 R234 F235 Q308 Y330 D331
Annotation score3
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:3fbr, PDBe:3fbr, PDBj:3fbr
PDBsum3fbr
PubMed19150849
UniProtP23874|HIPA_ECOLI Serine/threonine-protein kinase toxin HipA (Gene Name=hipA)

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