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Structure of PDB 3ehj Chain A Binding Site BS01

Receptor Information
>3ehj Chain A (length=203) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEDANERIAELVKLEERQRMARDLVDTLGQKLSLMGLKSDLARKLIYKD
PEQAARELKSVQQTARTSLNEVRKIVSSMKGIRLKDELINIKQILEAADI
MFIYEEEKWPENISLLNENILSMCLKEAVTNVVKHSQAKTCRVDIQQLWK
EVVITVSDDGTFKGEENSFHGLLGMRERLEFANGSLHIDTENGTKLTMAI
PNN
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 chain3ehj Chain A Residue 1303 [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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PDB3ehj Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E289 N293 H297 S298 T323 F324 K325 H335 G336 L337 T359
Binding residue
(residue number reindexed from 1)		E127 N131 H135 S136 T161 F162 K163 H170 G171 L172 T194
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0000160 phosphorelay signal transduction system
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ehj, PDBe:3ehj, PDBj:3ehj
PDBsum3ehj
PubMed19805278
UniProtO34757|DESK_BACSU Sensor histidine kinase DesK (Gene Name=desK)

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