Structure of PDB 3dzd Chain A Binding Site BS01

Receptor Information
>3dzd Chain A (length=368) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRVLVVDDEESITSSLSAILEEEGYHPDTAKTLREAEKKIKELFFPVIVL
DVWMPDGDGVNFIDFIKENSPDSVVIVITGHGSVDTAVKAIKKGAYEFLE
KPFSVERFLLTIKHAFEEYSKKAPPQEEIEFVGEHPKILEIKRLIPKIAK
SKAPVLITGESGTGKEIVARLIHRYSGRKGAFVDLNCASIPQELAESELF
GHEKGAFTGALTRKKGKLELADQGTLFLDEVGELDQRVQAKLLRVLETGS
FTRLGGNQKIEVDIRVISATNKNLEEEIKKGNFREDLYYRLSVFQIYLPP
LRERGKDVILLAEYFLKKFAKEYKKNCFELSEETKEYLMKQEWKGNVREL
KNLIERAVILCEGEVIKP
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 chain3dzd Chain A Residue 370 [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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PDB3dzd Structure and regulatory mechanism of Aquifex aeolicus NtrC4: variability and evolution in bacterial transcriptional regulation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F132 V133 G163 T164 G165 K166 I168 L312 V348
Binding residue
(residue number reindexed from 1)		F131 V132 G162 T163 G164 K165 I167 L311 V347
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:0000160 phosphorelay signal transduction system
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3dzd, PDBe:3dzd, PDBj:3dzd
PDBsum3dzd
PubMed18955063
UniProtO66551

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