Structure of PDB 3pe2 Chain A Binding Site BS01

Receptor Information
>3pe2 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 IDE1B
InChIInChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
InChIKeyHJGFPNFAFSFDNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24
ACDLabs 12.01O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4
OpenEye OEToolkits 1.7.0C#Cc1cccc(c1)Nc2c3c(cncn3)c4ccc(cc4n2)C(=O)O
FormulaC20 H12 N4 O2
Name5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
ChEMBLCHEMBL1682283
DrugBank
ZINCZINC000043195792
PDB chain3pe2 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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PDB3pe2 Unprecedented selectivity and structural determinants of a new class of protein kinase CK2 inhibitors in clinical trials for the treatment of cancer.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L45 G46 R47 V53 V66 K68 F113 H115 V116 I174 D175
Binding residue
(residue number reindexed from 1)		L43 G44 R45 V51 V64 K66 F111 H113 V114 I172 D173
Annotation score1
Binding affinityMOAD: Ki=0.175nM
PDBbind-CN: -logKd/Ki=9.76,Ki=0.175nM
BindingDB: IC50=6nM,Ki=420nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3pe2, PDBe:3pe2, PDBj:3pe2
PDBsum3pe2
PubMed21870818
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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