Structure of PDB 5x1s Chain A Binding Site BS01

Receptor Information
>5x1s Chain A (length=281) 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
SPELLRTVDRALALKPEDRPQTIDEMAELLE
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain5x1s 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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PDB5x1s Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		I29 G30 E31 V37 A50 F120 Y121 T125 N128 Q172
Binding residue
(residue number reindexed from 1)		I19 G20 E21 V27 A40 F110 Y111 T115 N118 Q162
Annotation score1
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:5x1s, PDBe:5x1s, PDBj:5x1s
PDBsum5x1s
PubMed29858276
UniProtA0A1S4NYE5

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