Structure of PDB 3wik Chain A Binding Site BS01

Receptor Information
>3wik Chain A (length=334) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMG
Ligand information
Ligand IDLCT
InChIInChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)
InChIKeyKTJUGKNFZGGFIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-]
ACDLabs 12.01O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C
CACTVS 3.385CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O
FormulaC10 H8 N4 O3 S
NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
ChEMBLCHEMBL2087004
DrugBank
ZINCZINC000006781009
PDB chain3wik Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wik Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening
Resolution1.995 Å
Binding residue
(original residue number in PDB)		V66 F113 H115 V116 N118 I174 D175
Binding residue
(residue number reindexed from 1)		V65 F112 H114 V115 N117 I173 D174
Annotation score1
Binding affinityBindingDB: IC50=26800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 P183 S193
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:3wik, PDBe:3wik, PDBj:3wik
PDBsum3wik
PubMed
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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