Structure of PDB 5cu2 Chain A Binding Site BS04

Receptor Information
>5cu2 Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVK
Ligand information
Ligand ID54G
InChIInChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKeyDLGBEGBHXSAQOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1C)C(O)=O)O
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)C(=O)O)O
CACTVS 3.385Cc1ccc(O)c(c1)C(O)=O
FormulaC8 H8 O3
Name2-hydroxy-5-methylbenzoic acid
ChEMBLCHEMBL1161012
DrugBank
ZINCZINC000000388280
PDB chain5cu2 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cu2 A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution1.705 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 F113 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V52 V65 K67 F112 M162 I173 D174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.24,Kd=58uM
BindingDB: Kd=58000nM
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:5cu2, PDBe:5cu2, PDBj:5cu2
PDBsum5cu2
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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