Structure of PDB 5lfk Chain A Binding Site BS01

Receptor Information
>5lfk Chain A (length=243) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGPQEFLAAGASFNQVVTALERMMTSQQRLLSDISHELRTPLTRLQLGTA
LLRRRSGESKELERIETEAQRLDSMINDLLVMSRNQQKNALVSETIKANQ
LWSEVLDNAAFEAEQMGKSLTVNFPPGPWPLYGNPNALESALENIVRNAL
RYSHTKIEVGFAVDKDGITITVDDDGPGVSPEDREQIFRPFYRTDEARDR
ESGGTGLGLAIVETAIQQHRGWVKAEDSPLGGLRLVIWLPLYK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5lfk Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lfk Structural Coupling between Autokinase and Phosphotransferase Reactions in a Bacterial Histidine Kinase.
Resolution3.094 Å
Binding residue
(original residue number in PDB)		Y364 V391 R405 T406 A409 T417 G418 L421 L445
Binding residue
(residue number reindexed from 1)		Y152 V179 R193 T194 A197 T205 G206 L209 L233
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0007165 signal transduction
GO:0016310 phosphorylation
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:5lfk, PDBe:5lfk, PDBj:5lfk
PDBsum5lfk
PubMed28552574
UniProtP0AE82|CPXA_ECOLI Sensor histidine kinase CpxA (Gene Name=cpxA)

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