Structure of PDB 1zp9 Chain D Binding Site BS02

Receptor Information
>1zp9 Chain D (length=244) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDLKKIESYLDKLRIKEKDGEERKIYAEVLDGRTLKTLYKLSAKGYITA
MGGVISTGKEANVFYADGVFDGKPVAMAVKIYRIMDEYLYGDERFDKEKV
FIWTEKEFRNLERAKEAGVSVPQPYTYMKNVLLMEFIGEDELPAPTLVEL
GRELKELDVEGIFNDVVENVKRLYQEAELVHADLSEYNIMYIDKVYFIDM
GQAVTLRHPMAESYLERDVRNIIRFFSKYGVKADFEEMLKEVKG
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 chain1zp9 Chain D Residue 260 [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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PDB1zp9 Structure and activity of the atypical serine kinase Rio1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S56 E60 A61 A78 K80 Y82 M147 F149 I150 P156 I211 D212
Binding residue
(residue number reindexed from 1)		S56 E60 A61 A78 K80 Y82 M134 F136 I137 P143 I198 D199
Annotation score5
Enzymatic activity
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
GO:0016787 hydrolase activity
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1zp9, PDBe:1zp9, PDBj:1zp9
PDBsum1zp9
PubMed16008568
UniProtO28471|RIO1_ARCFU RIO-type serine/threonine-protein kinase Rio1 (Gene Name=rio1)

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