Structure of PDB 6ehk Chain A Binding Site BS02

Receptor Information
>6ehk 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 chain6ehk 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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PDB6ehk Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V53 V66 K68 F113 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V51 V64 K66 F111 M161 I172 D173
Annotation score1
Binding affinityBindingDB: Kd=58000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 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:6ehk, PDBe:6ehk, PDBj:6ehk
PDBsum6ehk
PubMed29732088
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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