Structure of PDB 3pe1 Chain A Binding Site BS01

Receptor Information
>3pe1 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand ID3NG
InChIInChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKeyMUOKSQABCJCOPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
FormulaC19 H12 Cl N3 O2
Name5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
ChEMBLCHEMBL1230165
DrugBankDB15408
ZINCZINC000058638454
PDB chain3pe1 Chain A Residue 338 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pe1 Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L45 G46 V53 V66 K68 F113 V116 H160 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L43 G44 V51 V64 K66 F111 V114 H158 M161 I172 D173
Annotation score1
Binding affinityMOAD: Ki=0.223nM
PDBbind-CN: -logKd/Ki=9.65,Ki=0.223nM
BindingDB: IC50=2000nM,Kd=0.562341nM,Ki=0.380000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 P182 S192
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3pe1, PDBe:3pe1, PDBj:3pe1
PDBsum3pe1
PubMed21870818
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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