Structure of PDB 4cb0 Chain B Binding Site BS01

Receptor Information
>4cb0 Chain B (length=220) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGASFNQMVTALERMMTSQQRLLSDISHELRTPLTRLQLGTALLRRRSGE
SKELERIETEAQRLDSMINDLLVSETIKANQLWSEVLDNAAFEAEQMGKS
LTVNFPPGPWPLYGNPNALESALENIVRNALRYSHTKIEVGFAVDKDGIT
ITVDDDGPGVSPEDREQIFRPFYRTDEARDRTGLGLAIVETAIQQHRGWV
KAEDSPLGGLRLVIWLPLYK
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 chain4cb0 Chain B Residue 501 [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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PDB4cb0 Segmental Helical Motions and Dynamical Asymmetry Modulate Histidine Kinase Autophosphorylation.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		N360 Y364 I399 R405 T406 T417 G418 G420 L421 L445
Binding residue
(residue number reindexed from 1)		N129 Y133 I168 R174 T175 T182 G183 G185 L186 L210
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:4cb0, PDBe:4cb0, PDBj:4cb0
PDBsum4cb0
PubMed24492262
UniProtP0AE82|CPXA_ECOLI Sensor histidine kinase CpxA (Gene Name=cpxA)

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