Structure of PDB 1ny6 Chain L Binding Site BS01
Receptor Information
>1ny6 Chain L (length=246) Species:
63363
(Aquifex aeolicus) [
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EYVFESPKMKEILEKIKKISCAECPVLITGESGVGKEVVARLIHKLSDRS
KEPFVALNVASIPRDIFEAELFGYEKGAFTGAVSSKEGFFELADGGTLFL
DEIGELSLEAQAKLLRVIESGKFYRLGGRKEIEVNVRILAATNRNIKELV
KEGKFREDLYYRLGVIEIEIPPLRERKEDIIPLANHFLKKFSRKYAKEVE
GFTKSAQELLLSYPWYGNVRELKNVIERAVLFSEGKFIDRGELSCL
Ligand information
Ligand ID
ADP
InChI
InChI=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
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
1ny6 Chain L Residue 11 [
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Receptor-Ligand Complex Structure
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PDB
1ny6
Regulation of the transcriptional activator NtrC1: structural studies of the regulatory and AAA+ ATPase domains
Resolution
3.1 Å
Binding residue
(original residue number in PDB)
V140 G170 V171 G172 K173 E174 V175 V356 R357 K360
Binding residue
(residue number reindexed from 1)
V3 G33 V34 G35 K36 E37 V38 V219 R220 K223
Annotation score
5
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
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Biological Process
External links
PDB
RCSB:1ny6
,
PDBe:1ny6
,
PDBj:1ny6
PDBsum
1ny6
PubMed
14561776
UniProt
O67198
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