Structure of PDB 5lfk Chain B Binding Site BS01
Receptor Information
>5lfk Chain B (length=236) Species:
562
(Escherichia coli) [
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QEFLAAGASFNQVVTALERMMTSQQRLLSDISHELRTPLTRLQLGTALLR
RRSGESKELERIETEAQRLDSMINDLLVMSRNQLVSETIKANQLWSEVLD
NAAFEAEQMGKSLTVNFPPGPWPLYGNPNALESALENIVRNALRYSHTKI
EVGFAVDKDGITITVDDDGPGVSPEDREQIFRPFYRTDEARDRESGGTGL
GLAIVETAIQQHRGWVKAEDSPLGGLRLVIWLPLYK
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
5lfk Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
5lfk
Structural Coupling between Autokinase and Phosphotransferase Reactions in a Bacterial Histidine Kinase.
Resolution
3.094 Å
Binding residue
(original residue number in PDB)
N360 Y364 V391 I399 R405 T406 A409 T417 G418 G420 L421 L445
Binding residue
(residue number reindexed from 1)
N141 Y145 V172 I180 R186 T187 A190 T198 G199 G201 L202 L226
Annotation score
4
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5lfk
,
PDBe:5lfk
,
PDBj:5lfk
PDBsum
5lfk
PubMed
28552574
UniProt
P0AE82
|CPXA_ECOLI Sensor histidine kinase CpxA (Gene Name=cpxA)
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