Structure of PDB 5hnv Chain A Binding Site BS01

Receptor Information
>5hnv Chain A (length=283) Species: 1327989 (Serratia sp. FS14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNSLPSGYRFNEFEIQEAIGEGGFGIVYRAYDHQLERTIAIKEYMPTSLA
KRNDDLSIGLRGERFGKTFQAGLNSFIQEARLLARFSHPGLLHVLRFWEE
NGTAYMGTQFYSGTTLKNLQAQQPEKIDEAWIRRLLPPLFSAINTIHQEG
YLHRDISLDNIQIQESQLPVLLDFGSARKEIGNLSDETEIVLKPGFAPIE
QYTEQGPWTDIYALGAVLHTLIVGSPPPVSVVRSIEDSYQPLTERRPAGY
SPELLRTVDRALALKPEDRPQTIDEMAELLEHH
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 chain5hnv Chain A Residue 401 [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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PDB5hnv Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		G30 E31 A50 F120 Y121 T125 Q172
Binding residue
(residue number reindexed from 1)		G20 E21 A40 F110 Y111 T115 Q162
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hnv, PDBe:5hnv, PDBj:5hnv
PDBsum5hnv
PubMed29858276
UniProtA0A1S4NYE5

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