Structure of PDB 8p05 Chain A Binding Site BS01

Receptor Information
>8p05 Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand IDWAK
InChIInChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-/t13-,14+,15-,21-
InChIKeyHEVBCYZPXGZFGS-KDBINBPISA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5
CACTVS 3.385O=C1NC(=NC1=Cc2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C=C3C(=O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2
OpenEye OEToolkits 2.0.7c1cc2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2
FormulaC21 H22 N4 O S
Name(4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one
ChEMBL
DrugBank
ZINC
PDB chain8p05 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8p05 Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92
Resolution2.45 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 I95 V116 N118 M163 I174
Binding residue
(residue number reindexed from 1)		V52 V65 K67 I94 V115 N117 M162 I173
Annotation score1
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
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8p05, PDBe:8p05, PDBj:8p05
PDBsum8p05
PubMed37487467
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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