Structure of PDB 4grb Chain A Binding Site BS01

Receptor Information
>4grb 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]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVV
Ligand information
Ligand ID0XG
InChIInChI=1S/C19H18N4O4S/c1-23(2)17(24)11-4-6-13(7-5-11)21-19-20-9-14(16(22-19)27-3)15-8-12(10-28-15)18(25)26/h4-10H,1-3H3,(H,25,26)(H,20,21,22)
InChIKeyHXQTUKJNZNLOBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O
ACDLabs 12.01O=C(N(C)C)c1ccc(cc1)Nc2ncc(c(OC)n2)c3scc(C(=O)O)c3
CACTVS 3.370COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
FormulaC19 H18 N4 O4 S
Name5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
ChEMBLCHEMBL4228242
DrugBank
ZINCZINC000098207889
PDB chain4grb Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4grb Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R43 V66 I95 F113 V116 N118 M163 D175
Binding residue
(residue number reindexed from 1)		R42 V65 I94 F112 V115 N117 M162 D174
Annotation score1
Binding affinityMOAD: ic50=17nM
BindingDB: IC50=100nM
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:4grb, PDBe:4grb, PDBj:4grb
PDBsum4grb
PubMed24900749
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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