Structure of PDB 3be9 Chain A Binding Site BS01

Receptor Information
>3be9 Chain A (length=328) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFE
GINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQH
SKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHR
DVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVD
LQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLN
AYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLL
RYDHQERLTALEAMTHPYFQQVRAAENS
Ligand information
Ligand IDP04
InChIInChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)
InChIKeyHIJNSOUPEZHEMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5Nc1cccc(c1)Nc3nc2c(cnn2c(n3)NC4CC4)CCCC5
OpenEye OEToolkits 1.5.0c1cc2cc(c1)NC(=O)CCCCc3cnn4c3nc(nc4NC5CC5)N2
CACTVS 3.341O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23
FormulaC19 H21 N7 O
Name19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one
ChEMBLCHEMBL404508
DrugBankDB08338
ZINCZINC000029129113
PDB chain3be9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3be9 Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V45 R47 V53 I66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V40 R42 V48 I61 K63 F108 V111 M158 I169 D170
Annotation score1
Binding affinityMOAD: Ki=24nM
PDBbind-CN: -logKd/Ki=7.62,Ki=24nM
BindingDB: Ki=24nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 S189
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:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0043231 intracellular membrane-bounded organelle

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Biological Process
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Cellular Component
External links
PDB RCSB:3be9, PDBe:3be9, PDBj:3be9
PDBsum3be9
PubMed18055206
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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