Structure of PDB 5x1t Chain A Binding Site BS01

Receptor Information
>5x1t 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 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 chain5x1t Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x1t Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		G30 E31 V37 A50 Y121 T125 Q172
Binding residue
(residue number reindexed from 1)		G20 E21 V27 A40 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:5x1t, PDBe:5x1t, PDBj:5x1t
PDBsum5x1t
PubMed29858276
UniProtA0A1S4NYE5

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