Structure of PDB 5csp Chain A Binding Site BS01

Receptor Information
>5csp 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]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVK
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 chain5csp 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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PDB5csp Specific inhibition of CK2 alpha from an anchor outside the active site.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V53 K68 F113 I174 D175
Binding residue
(residue number reindexed from 1)		V51 K66 F111 I172 D173
Annotation score1
Binding affinityMOAD: Kd=58uM
PDBbind-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) D154 K156 N159 D173 P182 S192
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:5csp, PDBe:5csp, PDBj:5csp
PDBsum5csp
PubMed28451126
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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