Structure of PDB 5ct0 Chain A Binding Site BS01

Receptor Information
>5ct0 Chain A (length=326) 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
KLLRYDHQSRLTAREAMEHPYFYTVV
Ligand information
Ligand ID54P
InChIInChI=1S/C16H18ClNO/c17-16-11-13(12-18-9-4-10-19)7-8-15(16)14-5-2-1-3-6-14/h1-3,5-8,11,18-19H,4,9-10,12H2
InChIKeyLRAJXJVLEJVQIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(NCc1cc(Cl)c(cc1)c2ccccc2)CCO
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2Cl)CNCCCO
CACTVS 3.385OCCCNCc1ccc(c(Cl)c1)c2ccccc2
FormulaC16 H18 Cl N O
Name3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
ChEMBLCHEMBL4117150
DrugBank
ZINC
PDB chain5ct0 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ct0 A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Resolution2.008 Å
Binding residue
(original residue number in PDB)		N118 F121 Y136 M137 P159 V162 M163 I164 M221 M225
Binding residue
(residue number reindexed from 1)		N116 F119 Y134 M135 P157 V160 M161 I162 M219 M223
Annotation score1
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:5ct0, PDBe:5ct0, PDBj:5ct0
PDBsum5ct0
PubMed28495381
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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