Structure of PDB 5ya1 Chain B Binding Site BS01

Receptor Information
>5ya1 Chain B (length=478) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKYYLMALDAGTGSIRAVIFDLEGNQIAVGQAEWRHMEFDLNKNWQLACE
CMRQALHNAGIAPEYIAAVSACSMREGIVLYNNEGAPIWACANVDARAAR
EVSELKELHNNTFENEVYRATGQTLALSAIPRLLWLAHHRSDIYRQASTI
TMISDWLAYMLSGELAVDPSNAGTTGLLDLTTRDWKPALLDMAGLRADIL
SPVKETGTLLGVVSSQAAELCGLKAGTPVVVGGGDVQLGCLGLGVVRPAQ
TAVLGGTFWQQVVNLAAPVTDPEMNVRVNPHVIPGMVQAESISFFTGLTM
RWFRDAFCAEEKLIAERLGIDTYTLLEEMASRVPPGSWGVMPIFSYHAAP
SFINLSIDPDKCNKATLFRALEENAAIVSACNLQQIADFSNIHPSSLVFA
GGGSKGKLWSQILADVSGLPVNIPVVKEATALGCAIAAGVGAGIFSSMAE
TGERLVRWERTHTPDPEKHELYQDSRDK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5ya1 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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PDB5ya1 Evidence of link between quorum sensing and sugar metabolism inEscherichia colirevealed via cocrystal structures of LsrK and HPr
Resolution2.701 Å
Binding residue
(original residue number in PDB)		G315 R319 R322 Y341 G428 G432
Binding residue
(residue number reindexed from 1)		G297 R301 R304 Y323 G402 G406
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.189: autoinducer-2 kinase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016301 kinase activity
GO:0071518 autoinducer-2 kinase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009372 quorum sensing
GO:0016310 phosphorylation
GO:0044010 single-species biofilm formation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ya1, PDBe:5ya1, PDBj:5ya1
PDBsum5ya1
PubMed29868643
UniProtP77432|LSRK_ECOLI Autoinducer-2 kinase (Gene Name=lsrK)

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