Structure of PDB 3ehh Chain B Binding Site BS01

Receptor Information
>3ehh Chain B (length=193) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAELVKLEERQRMARDLVDTLGQKLSLMGLKSDLARKLIYKDPEQAAREL
KSVQQTARTSLNEVRKIVSSMKGIRLKDELINIKQILEAADIMFIYEEEK
WPENISLLNENILSMCLKEAVTNVVKHSQAKTCRVDIQQLWKEVVITVSD
DGTFKGEENSHGLLGMRERLEFANGSLHIDTENGTKLTMAIPN
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 chain3ehh Chain B Residue 3500 [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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PDB3ehh Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N293 H297 S298 F324 K325 G326 H335 G336 L337
Binding residue
(residue number reindexed from 1)		N123 H127 S128 F154 K155 G156 H161 G162 L163
Annotation score4
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:3ehh, PDBe:3ehh, PDBj:3ehh
PDBsum3ehh
PubMed19805278
UniProtO34757|DESK_BACSU Sensor histidine kinase DesK (Gene Name=desK)

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