Structure of PDB 7ssj Chain C Binding Site BS01

Receptor Information
>7ssj Chain C (length=216) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIKLRKEIERLEEKLEDANERIAELVKLEERQRIARDLHDTLGQKLSLIG
LKSDLARKLIYKDPEQAARELKSVQQTARTSLNEVRKIVSSMKGIRLKDE
LINIKQILEAADIMFIYEEEKWPENISLLNENILSMCLKEAVTNVVKHSQ
AKTCRVDIQQLWKEVVITVSDDGTFKGFSKGHGLLGMRERLEFANGSLHI
DTENGTKLTMAIPNNS
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 chain7ssj Chain C Residue 401 [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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PDB7ssj An allosteric switch ensures efficient unidirectional information transmission by the histidine kinase DesK from Bacillus subtilis.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		E289 N293 H297 S298 F324 K325 H335 G336 L337
Binding residue
(residue number reindexed from 1)		E140 N144 H148 S149 F175 K176 H182 G183 L184
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ssj, PDBe:7ssj, PDBj:7ssj
PDBsum7ssj
PubMed36693130
UniProtO34757|DESK_BACSU Sensor histidine kinase DesK (Gene Name=desK)

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