Structure of PDB 3ehf Chain A Binding Site BS01

Receptor Information
>3ehf Chain A (length=179) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIARDLHDTLGQKLSLIGLKSDLARKLIYKDPEQAARELKSVQQTARTSL
NEVRKIVSSMKGIRLKDELINIKQILEAADIMFIYEEEKWPENISLLNEN
ILSMCLKEAVTNVVKHSQAKTCRVDIQQLWKEVVITVSDDGTFKGEHGLL
GMRERLEFANGSLHIDTENGTKLTMAIPN
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 chain3ehf Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ehf Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Resolution3.1 Å
Binding residue
(original residue number in PDB)		E289 N293 H297 S298 F324 K325 G326 H335 G336 L337
Binding residue
(residue number reindexed from 1)		E108 N112 H116 S117 F143 K144 G145 H147 G148 L149
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:3ehf, PDBe:3ehf, PDBj:3ehf
PDBsum3ehf
PubMed19805278
UniProtO34757|DESK_BACSU Sensor histidine kinase DesK (Gene Name=desK)

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