Structure of PDB 1ny5 Chain A Binding Site BS01

Receptor Information
>1ny5 Chain A (length=384) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNVLVIEDDKVFRGLLEEYLSMKGIKVESAERGKEAYKLLSEKHFNVVLL
DLLLPDVNGLEILKWIKERSPETEVIVITGHGTIKTAVEAMKMGAYDFLT
KPCMLEEIELTINKAIEHRKLRKENELLRREKDLKEEEYVFESPKMKEIL
EKIKKISCAECPVLITGESGVGKEVVARLIHKLSDRSKEPFVALNVASIP
RDIFEAELFGYEKGAFTGAVSSKEGFFELADGGTLFLDEIGELSLEAQAK
LLRVIESGKFYRLGGRKEIEVNVRILAATNRNIKELVKEGKFREDLYYRL
GVIEIEIPPLRERKEDIIPLANHFLKKFSRKYAKEVEGFTKSAQELLLSY
PWYGNVRELKNVIERAVLFSEGKFIDRGELSCLV
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 chain1ny5 Chain A Residue 604 [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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PDB1ny5 Regulation of the transcriptional activator NtrC1: structural studies of the regulatory and AAA+ ATPase domains
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y139 V140 G170 G172 K173 E174 V175 L320 V356 K360
Binding residue
(residue number reindexed from 1)		Y139 V140 G170 G172 K173 E174 V175 L320 V356 K360
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
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Biological Process
External links
PDB RCSB:1ny5, PDBe:1ny5, PDBj:1ny5
PDBsum1ny5
PubMed14561776
UniProtO67198

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