Structure of PDB 4biz Chain C Binding Site BS01

Receptor Information
>4biz Chain C (length=239) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFLAAGASFNQMVTALERMMTSQQRLLSDISEELRTPLTRLQLGTALLRR
RSGESKELERIETEAQRLDSMINDLLVMSRNQQKNALVSETIKANQLWSE
VLDNAAFEAEQMGKSLTVNFPPGPWPLYGNPNALESALENIVRNALRYSH
TKIEVGFAVDKDGITITVDDDGPGVSPEDREQIFRPFYRTDEARDRESGG
TGLGLAIVETAIQQHRGWVKAEDSPLGGLRLVIWLPLYK
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 chain4biz Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4biz Crystal Structures of Cpxahdc
Resolution2.65 Å
Binding residue
(original residue number in PDB)		N360 R363 Y364 V391 I399 R405 T406 A409 G416 G418 G420 L421 L445
Binding residue
(residue number reindexed from 1)		N144 R147 Y148 V175 I183 R189 T190 A193 G200 G202 G204 L205 L229
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:4biz, PDBe:4biz, PDBj:4biz
PDBsum4biz
PubMed
UniProtP0AE82|CPXA_ECOLI Sensor histidine kinase CpxA (Gene Name=cpxA)

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