Structure of PDB 7bu4 Chain A Binding Site BS01
Receptor Information
>7bu4 Chain A (length=334) Species:
9606
(Homo sapiens) [
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SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMG
Ligand information
Ligand ID
Y49
InChI
InChI=1S/C19H13N5O4/c20-15(25)13-14-17(24(19(28)22-14)12-4-2-1-3-5-12)23-16(21-13)10-6-8-11(9-7-10)18(26)27/h1-9H,(H2,20,25)(H,22,28)(H,26,27)
InChIKey
ZIQWXRLSVVVXBM-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O)C(=O)N)NC2=O
CACTVS 3.385
NC(=O)c1nc(nc2N(C(=O)Nc12)c3ccccc3)c4ccc(cc4)C(O)=O
Formula
C19 H13 N5 O4
Name
4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain
7bu4 Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
7bu4
Design, synthesis and SAR studies of protein kinase CK2 inhibitors with a purine scaffold
Resolution
1.70227 Å
Binding residue
(original residue number in PDB)
L45 V66 K68 E81 F113 V116 M163 I174 D175 W176
Binding residue
(residue number reindexed from 1)
L44 V65 K67 E80 F112 V115 M162 I173 D174 W175
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1)
D155 K157 N160 D174 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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:7bu4
,
PDBe:7bu4
,
PDBj:7bu4
PDBsum
7bu4
PubMed
UniProt
P68400
|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)
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