Structure of PDB 1ny6 Chain F Binding Site BS01

Receptor Information
>1ny6 Chain F (length=248) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEYVFESPKMKEILEKIKKISCAECPVLITGESGVGKEVVARLIHKLSDR
SKEPFVALNVASIPRDIFEAELFGYEKGAFTGAVSSKEGFFELADGGTLF
LDEIGELSLEAQAKLLRVIESGKFYRLGGRKEIEVNVRILAATNRNIKEL
VKEGKFREDLYYRLGVIEIEIPPLRERKEDIIPLANHFLKKFSRKYAKEV
EGFTKSAQELLLSYPWYGNVRELKNVIERAVLFSEGKFIDRGELSCLV
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 chain1ny6 Chain F Residue 4 [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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PDB1ny6 Regulation of the transcriptional activator NtrC1: structural studies of the regulatory and AAA+ ATPase domains
Resolution3.1 Å
Binding residue
(original residue number in PDB)		V140 G170 G172 K173 E174 V175 L320 V356 R357
Binding residue
(residue number reindexed from 1)		V4 G34 G36 K37 E38 V39 L184 V220 R221
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1ny6, PDBe:1ny6, PDBj:1ny6
PDBsum1ny6
PubMed14561776
UniProtO67198

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