Structure of PDB 6gmd Chain A Binding Site BS01

Receptor Information
>6gmd Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTV
Ligand information
Ligand IDA8Q
InChIInChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1
InChIKeyXAFZSQVXSGXDQY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]
CACTVS 3.385CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
FormulaC16 H19 Cl N
Name[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
ChEMBL
DrugBank
ZINC
PDB chain6gmd 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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PDB6gmd Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		N118 F121 L124 Y136 P159 V162 I164 M221 M225
Binding residue
(residue number reindexed from 1)		N116 F119 L122 Y134 P157 V160 I162 M219 M223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.69,IC50=205uM
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:6gmd, PDBe:6gmd, PDBj:6gmd
PDBsum6gmd
PubMed29759799
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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