Structure of PDB 6yul Chain AAA Binding Site BS01

Receptor Information
>6yul Chain AAA (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKDQAR
Ligand information
Ligand IDPQ5
InChIInChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H,18,20)(H,22,23)
InChIKeyZZVWSUCYWBUTCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
OpenEye OEToolkits 2.0.7c1cc(c2cc1-c3cnn4c3nc(cc4)NCCOCCO2)C(=O)O
FormulaC17 H16 N4 O4
Name7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
ChEMBLCHEMBL4795226
DrugBank
ZINC
PDB chain6yul Chain AAA Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yul CK2 alpha bound to Macrocycle
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V64 K66 F111 V114 M161 I172 D173
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:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0044024 histone H2AS1 kinase activity
GO:0051879 Hsp90 protein binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006302 double-strand break repair
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0006974 DNA damage response
GO:0007165 signal transduction
GO:0008284 positive regulation of cell population proliferation
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0017148 negative regulation of translation
GO:0018105 peptidyl-serine phosphorylation
GO:0018107 peptidyl-threonine phosphorylation
GO:0030177 positive regulation of Wnt signaling pathway
GO:0030307 positive regulation of cell growth
GO:0032435 negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0045732 positive regulation of protein catabolic process
GO:0048511 rhythmic process
GO:0050821 protein stabilization
GO:0051726 regulation of cell cycle
GO:0061077 chaperone-mediated protein folding
GO:0075342 symbiont-mediated disruption of host cell PML body
GO:1905337 positive regulation of aggrephagy
GO:1905818 regulation of chromosome separation
GO:2000042 negative regulation of double-strand break repair via homologous recombination
GO:2001234 negative regulation of apoptotic signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005956 protein kinase CK2 complex
GO:0016605 PML body
GO:0031519 PcG protein complex
GO:0070822 Sin3-type complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6yul, PDBe:6yul, PDBj:6yul
PDBsum6yul
PubMed32883634
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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