Structure of PDB 3at3 Chain A Binding Site BS01

Receptor Information
>3at3 Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKY
SEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADI
VKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSM
GIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGP
ELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLG
TEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDF
LDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA
Ligand information
Ligand IDATK
InChIInChI=1S/C22H22N6O2/c29-22(30)9-15-7-8-27(14-15)20-12-23-13-21(26-20)28-19-10-18(6-5-16(19)11-24-28)25-17-3-1-2-4-17/h5-8,10-14,17,25H,1-4,9H2,(H,29,30)
InChIKeyYQTMYRNBXJDYDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5CCCC5)cc34
OpenEye OEToolkits 1.7.0c1cc2cnn(c2cc1NC3CCCC3)c4cncc(n4)n5ccc(c5)CC(=O)O
ACDLabs 12.01O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC5CCCC5
FormulaC22 H22 N6 O2
Name(1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
ChEMBLCHEMBL2048144
DrugBank
ZINCZINC000043169397
PDB chain3at3 Chain A Residue 336 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3at3 A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L45 V53 V66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L45 V53 V66 K68 F113 V116 M163 I174 D175
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.04,IC50=9.2nM
BindingDB: IC50=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D156 K158 N161 D175 P184 S194
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:3at3, PDBe:3at3, PDBj:3at3
PDBsum3at3
PubMed21735094
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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