Structure of PDB 3re4 Chain B Binding Site BS01

Receptor Information
>3re4 Chain B (length=249) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKKIESYLDKLRIKEKDGEERKIYAEVLDGRTLKTLYKLSAKGYITAMG
GVISTGKEANVFYADGVFDGKPVAMAVKIYRIEDEYLYGDERFDMRRISP
KEKVFIWTEKEFRNLERAKEAGVSVPQPYTYMKNVLLMEFIGEDELPAPT
LVELGRELKELDVEGIFNDVVENVKRLYQEAELVHADLSEYNIMYIDKVY
FIDMGQAVTLRHPMAESYLERDVRNIIRFFSKYGVKADFEEMLKEVKGE
Ligand information
Ligand IDTO1
InChIInChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChIKeyXOKJUSAYZUAMGJ-WOUKDFQISA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 12.01N#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N
FormulaC12 H13 N5 O4
Name4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
TOYOCAMYCIN
ChEMBLCHEMBL99668
DrugBankDB13916
ZINCZINC000004217594
PDB chain3re4 Chain B Residue 259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3re4 Interaction of rio1 kinase with toyocamycin reveals a conformational switch that controls oligomeric state and catalytic activity.
Resolution1.997 Å
Binding residue
(original residue number in PDB)		S56 A78 M147 F149 I150 P156 M203 I211
Binding residue
(residue number reindexed from 1)		S54 A76 M138 F140 I141 P147 M194 I202
Annotation score1
Binding affinityMOAD: Kd~40nM
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
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Biological Process
External links
PDB RCSB:3re4, PDBe:3re4, PDBj:3re4
PDBsum3re4
PubMed22629386
UniProtO28471|RIO1_ARCFU RIO-type serine/threonine-protein kinase Rio1 (Gene Name=rio1)

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