Structure of PDB 6aqe Chain A Binding Site BS01

Receptor Information
>6aqe Chain A (length=265) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIDNYRVKPGKRVKLSDWATNDDAGLSKEEGQAQTAKLAGELAEWQERLY
AEGKQSLLLILQARDAAGKDGAVKKVIGAFNPAGVQITSFKQPSAEELSH
DFLWRIHQKAPAKGYVGVFNRSQYEDVLVTRVYDMIDDKTAKRRLEHIRH
FEELLTDNATRIVKVYLHISPEEQKERLQARLDNPGKHWKFNPGDLKDRS
NWDKFNDVYEDALTTSTDDAPWYVVPADRKWYRDLVLSHILLGALKDMNP
QFPAIDYDPSKVVIH
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 chain6aqe Chain A Residue 501 [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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PDB6aqe Structural Insights into Substrate Selectivity and Activity of Bacterial Polyphosphate Kinases
Resolution1.805 Å
Binding residue
(original residue number in PDB)		D66 K70 K92 Q93 P94 R106 R122 E126 D127 V130
Binding residue
(residue number reindexed from 1)		D65 K69 K91 Q92 P93 R105 R121 E125 D126 V129
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008976 polyphosphate kinase activity
GO:0016776 phosphotransferase activity, phosphate group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006797 polyphosphate metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6aqe, PDBe:6aqe, PDBj:6aqe
PDBsum6aqe
PubMed
UniProtQ9RY20

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