Structure of PDB 4bix Chain A Binding Site BS01

Receptor Information
>4bix Chain A (length=229) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAGASFNQVVTALERMMTSQQRLLSDISHELRTPLTRLQLGTALLRRRSG
ESKELERIETEAQRLDSMINDLLVMSRNQQKNALVSETIKANQLWSEVLD
NAAFEAEQMGKSLTVNFPPGPWPLYGNPNALESALENIVRNALRYSHTKI
EVGFAVDKDGITITVDDDGPGVSPEDREQIFRPFYRTDGTGLGLAIVETA
IQQHRGWVKAEDSPLGGLRLVIWLPLYKR
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4bix Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bix Segmental Helical Motions and Dynamical Asymmetry Modulate Histidine Kinase Autophosphorylation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N360 Y364 G390 V391 Y404 G420 L421 L445
Binding residue
(residue number reindexed from 1)		N141 Y145 G171 V172 Y185 G193 L194 L218
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:4bix, PDBe:4bix, PDBj:4bix
PDBsum4bix
PubMed24492262
UniProtP0AE82|CPXA_ECOLI Sensor histidine kinase CpxA (Gene Name=cpxA)

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