Structure of PDB 5maq Chain C Binding Site BS01

Receptor Information
>5maq Chain C (length=258) Species: 1297799 (Meiothermus ruber H328) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKYRVQPDGRFELKRFDPDDTSAFEGGKQAALEALAVLNRRLEKLQELL
YAEGQHKVLVVLQAMDAGGKDGTIRVVFDGVNPSGVRVASFGVPTEQELA
RDYLWRVHQQVPRKGELVIFNRSHYEDVLVVRVKNLVPQQVWQKRYRHIR
EFERMLADEGTTILKFFLHISKDEQRQRLQERLDNPEKRWKFRMGDLEDR
RLWDRYQEAYEAAIRETSTEYAPWYVIPANKNWYRNWLVSHILVETLEGL
AMQYPQPE
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 chain5maq Chain C 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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PDB5maq Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		G92 V93 P94 R106 R122 E126 D127 V130
Binding residue
(residue number reindexed from 1)		G92 V93 P94 R106 R122 E126 D127 V130
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5maq, PDBe:5maq, PDBj:5maq
PDBsum5maq
PubMed29531036
UniProtM9XB82|PK23_MEIRD AMP/ADP-polyphosphate phosphotransferase (Gene Name=K649_10090)

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