Structure of PDB 5o6m Chain D Binding Site BS01

Receptor Information
>5o6m Chain D (length=264) Species: 1297799 (Meiothermus ruber H328) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKYRVQPDGRFELKRFDPDDTSAFEGGKQAALEALAVLNRRLEKLQELL
YAEGQHKVLVVLQAMDAGGKDGTIRVVFDGVNPSGVRVASFGVPTEQELA
RDYLWRVHQQVPRKGELVIFDRSHYEDVLVVRVKNLVPQQVWQKRYRHIR
EFERMLADEGTTILKFFLHISKDEQRQRLQERLDNPEKRWKFRMGDLEDR
RLWDRYQEAYEAAIRETSTEYAPWYVIPANKNWYRNWLVSHILVETLEGL
AMQYPQPETKIVIE
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 chain5o6m Chain D Residue 1001 [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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PDB5o6m Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K70 G92 V93 P94 R106 R122 E126 D127 V130 R193
Binding residue
(residue number reindexed from 1)		K70 G92 V93 P94 R106 R122 E126 D127 V130 R193
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.-
Gene Ontology
Molecular Function
GO:0008976 polyphosphate kinase activity
GO:0016301 kinase activity
GO:0016776 phosphotransferase activity, phosphate group as acceptor
Biological Process
GO:0006797 polyphosphate metabolic process
GO:0016310 phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5o6m, PDBe:5o6m, PDBj:5o6m
PDBsum5o6m
PubMed29531036
UniProtM9XB82|PK23_MEIRD AMP/ADP-polyphosphate phosphotransferase (Gene Name=K649_10090)

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