Structure of PDB 3gie Chain B Binding Site BS01

Receptor Information
>3gie Chain B (length=211) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KERERLEEKLEDANERIAELVKLEERQRIARDLEDTLGQKLSLIGLKSDL
ARKLIYKDPEQAARELKSVQQTARTSLNEVRKIVSSMKIRLKDELINIKQ
ILEAADIMFIYEEEKWPENISLLNENILSMCLKEAVTNVVKHSQAKTCRV
DIQQLWKEVVITVSDDGTFKGEENSFSKGHGLLGMRERLEFANGSLHIDT
ENGTKLTMAIP
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 chain3gie Chain B Residue 1303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gie Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Resolution2.65 Å
Binding residue
(original residue number in PDB)		E289 N293 H297 S298 T323 F324 K325 S330 S332 G336 L337
Binding residue
(residue number reindexed from 1)		E134 N138 H142 S143 T168 F169 K170 S175 S177 G181 L182
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:3gie, PDBe:3gie, PDBj:3gie
PDBsum3gie
PubMed19805278
UniProtO34757|DESK_BACSU Sensor histidine kinase DesK (Gene Name=desK)

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