Structure of PDB 6ao5 Chain A Binding Site BS01

Receptor Information
>6ao5 Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLEKLGEGSYGSVFKAIHVVAIKQDLQEIIKEISIMQQCDSPYVVKYYG
SYFLWIVMEYCGAGSVSDIIRLRNKTLIEDEIATILKSTLKGLEYLHFMR
KIHRNIKAGNILLNTEGHAKLADFGVAVIGTPFWMAPEVIQEIGYNCVAD
IWSLGITSIEMAEGKPPYADIHPMRAIFMIPTNPPPTFRKPELWSDDFTD
FVKKCLVKNPEQRATATQLLQHPFIKNAKPVSILRDLITEAMEIKAKRHE
EQQRELEEEENWKVPQDGDFDFLKNLSLEELQMRLKALDPMMEREIEELR
QRYTAKRQPILDAMDAKKRRQ
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6ao5 Chain A Residue 501 [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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PDB6ao5 SAV1 promotes Hippo kinase activation through antagonizing the PP2A phosphatase STRIPAK.
Resolution2.955 Å
Binding residue
(original residue number in PDB)		E35 S37 Y38 V41 A54 K56 M99 C102 D109 N151 L153 D164
Binding residue
(residue number reindexed from 1)		E8 S10 Y11 V14 A22 K24 M58 C61 D68 N110 L112 D123
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N146 K148 G150 N151 D164 T184
Catalytic site (residue number reindexed from 1) N105 K107 G109 N110 D123 T131
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
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
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ao5, PDBe:6ao5, PDBj:6ao5
PDBsum6ao5
PubMed29063833
UniProtQ13188|STK3_HUMAN Serine/threonine-protein kinase 3 (Gene Name=STK3)

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