Structure of PDB 2c96 Chain A Binding Site BS01

Receptor Information
>2c96 Chain A (length=237) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLGEANSFLEVLEQVSHLAPLDKPVLIIGERGTGKELIASRLHYLSSRWQ
GPFISLNCAALNENLLDSELFHPGRFERADGGTLFLDELATAPMMVQEKL
LRVIEYGELERVGGSQPLQVNVRLVCATNADLPAMVNEGTFRADLLDRLA
FDVVQLPPLRERESDIMLMAEYFAIQMCREIKLPLFPGFTERARETLLNY
RWPGNIRELKNVVERSVYRHGTSDYPLDDIIIDPFKR
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 chain2c96 Chain A Residue 962 [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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PDB2c96 Structural Basis of the Nucleotide Driven Conformational Changes in the Aaa(+) Domain of Transcription Activator Pspf.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L9 R38 G39 G41 K42 E43 L44 D107 M189 I226 R227 R239 R257
Binding residue
(residue number reindexed from 1)		L2 R31 G32 G34 K35 E36 L37 D87 M169 I206 R207 R219 R237
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008134 transcription factor binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2c96, PDBe:2c96, PDBj:2c96
PDBsum2c96
PubMed16430918
UniProtP37344|PSPF_ECOLI Psp operon transcriptional activator (Gene Name=pspF)

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