Structure of PDB 6fvf Chain A Binding Site BS01

Receptor Information
>6fvf 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 ID503
InChIInChI=1S/C24H28FN3O5S/c1-32-23-22(20-15-18(25)7-8-21(20)27-23)24(29)33-16-17-9-12-28(13-10-17)14-11-26-34(30,31)19-5-3-2-4-6-19/h2-8,15,17,26-27H,9-14,16H2,1H3
InChIKeyBQXJBDPZMXVCHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCN[S](=O)(=O)c4ccccc4)CC3
OpenEye OEToolkits 2.0.6COc1c(c2cc(ccc2[nH]1)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)c4ccccc4
FormulaC24 H28 F N3 O5 S
Name[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain6fvf 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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PDB6fvf Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		Q36 Y39 L41 R47 E52 I69 L70 K71 P72 V101 D103 P104 V105 S106
Binding residue
(residue number reindexed from 1)		Q34 Y37 L39 R45 E50 I67 L68 K69 P70 V99 D101 P102 V103 S104
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6fvf, PDBe:6fvf, PDBj:6fvf
PDBsum6fvf
PubMed31685885
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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